C42H39N3O8 Wala pa gihatag
| KEY PELIKSYON PROPERTIES | Bili | Kahimtang |
| Gibug-aton sa molekula | 713.78 | - |
| Densidad (gitagna) | 1.315 ± 0.06 g / cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (gitagna) | 8.23 ± 0.10 | Kadaghanan sa acidic temps: 25 ° C |
Canonical Smile O = C1NC (= o) N (C = C1C (= CC = CC32 CARD) C = C1) C (OC) C (OC) C = C1) C (OC) C
Isomeric smile
C (OC [c @ h] 1o [c @ h] (c [c @@ h)) c (cc) c = c (cc) c = C. 7 = CC = CC = C7
Inchi
Inchi = 1s / C42H39N3O8 / C1-50-32-15-30 (16-20-32) 42 (21-23-29-3-23-31-38-38 (53-38) 4-38 (53-38) 4-38 5-25-35(40(48)44-41(45)49)39(47)43-24-28-11-8-10-27-9-6-7-14-34(27)28/h3-22,25,36-38,46H,23-24,26H2,1-2H3,(H,43,47) (H, 44,48,49) / T36-, 37 +, 38 + / M0 / S1
Yawe sa inchi
HDUMRQRYJRYJOBFS-YXWIYCFASA-N
| Mga kabtangan nga magamit |
| Biyikolohiya |
| Mga kabtangan nga magamit |
| Kimikal |
| Density |
| Lipinski |
| May kalabutan sa istruktura |
Biyikolohiya
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Factor sa Bioconcentration | 41700 | Ph 1; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 41700 | Ph 2; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 41700 | Ph 3; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 41700 | Ph 4; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 41700 | Ph 5; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 41200 | Ph 6; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 36900 | Ph 7; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 18100 | Ph 8; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 3290 | Ph 9; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 718 | Ph 10; Tats: 25 ° C | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Kimikal
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Lang | 70600 | Ph 1; Tats: 25 ° C | (1) ACD |
| Lang | 70600 | Ph 2; Tats: 25 ° C | (1) ACD |
| Lang | 70600 | Ph 3; Tats: 25 ° C | (1) ACD |
| Lang | 70600 | Ph 4; Tats: 25 ° C | (1) ACD |
| Lang | 70500 | Ph 5; Tats: 25 ° C | (1) ACD |
| Lang | 69700 | Ph 6; Tats: 25 ° C | (1) ACD |
| Lang | 62400 | Ph 7; Tats: 25 ° C | (1) ACD |
| Lang | 30600 | Ph 8; Tats: 25 ° C | (1) ACD |
| Lang | 5560 | Ph 9; Tats: 25 ° C | (1) ACD |
| Lang | 1210 | Ph 10; Tats: 25 ° C | (1) ACD |
| troso | 6.38 | Ph 1; Tats: 25 ° C | (1) ACD |
| troso | 6.38 | Ph 2; Tats: 25 ° C | (1) ACD |
| troso | 6.38 | Ph 3; Tats: 25 ° C | (1) ACD |
| Kabtangan | Bili | Kahimtang | Tinubdan |
| troso | 6.38 | Ph 4; Tats: 25 ° C | (1) ACD |
| troso | 6.38 | Ph 5; Tats: 25 ° C | (1) ACD |
| troso | 6.38 | Ph 6; Tats: 25 ° C | (1) ACD |
| troso | 6.33 | Ph 7; Tats: 25 ° C | (1) ACD |
| troso | 6.02 | Ph 8; Tats: 25 ° C | (1) ACD |
| troso | 5.28 | Ph 9; Tats: 25 ° C | (1) ACD |
| troso | 4.62 | Ph 10; Tats: 25 ° C | (1) ACD |
| logP | 6.382 ± 0.644 | Tats: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 5.1 x 10-7 g / l | Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g / l | Ph 1; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g / l | Ph 2; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g / l | Ph 3; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g / l | Ph 4; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g / l | Ph 5; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g / l | Ph 6; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.7 x 10-7 g / l | Ph 7; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 1.1 x 10-6 g / l | Ph 8; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 6.4 x 10-6 g / l | Ph 9; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 2.9 x 10-5 g / l | Ph 10; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 5.7 x 10-7 g / l | Wala'y pulos nga tubig PH 7.00; Tats: 25 ° C | (1) ACD |
| Molar intrinsic solubility | 7.1 x 10-10 MOL / L | Tats: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 MOL / L | Ph 1; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 MOL / L | Ph 2; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 MOL / L | Ph 3; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 MOL / L | Ph 4; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 MOL / L | Ph 5; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 7.2 x 10-10 MOL / L | Ph 6; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 MOL / L | Ph 7; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 MOL / L | Ph 8; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 9.0 x 10-9 MOL / L | Ph 9; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 4.1 x 10-8 MOL / L | Ph 10; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 MOL / L | Wala'y pulos nga tubig PH 7.00; Tats: 25 ° C | (1) ACD |
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Gibug-aton sa molekula | 713.78 | ||
| pka | 8.23 ± 0.10 | Kadaghanan sa acidic temps: 25 ° C | (1) ACD |
| pka | -1.90 ± 0.20 | Kadaghanan sa sukaranan nga temps: 25 ° C | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Density
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Density | 1.315 ± 0.06 g / cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molar nga gidaghanon | 542.7 ± 6,0 cm3 / Mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Lipinski
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Gawasnon nga rotatable nga bugkos | 13 | (1) ACD | |
| H Pagdawat | 11 | (1) ACD | |
| H donor | 3 | (1) ACD | |
| H Donor / Pagdawat Sum | 14 | (1) ACD | |
| logP | 6.382 ± 0.644 | Tats: 25 ° C | (1) ACD |
| Gibug-aton sa molekula | 713.78 |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
May kalabutan sa istruktura
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Dapit sa Polar sa Polar | 136 A2 | (1) ACD | |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Magamit ang Spectra
1h nmr
13C NMR
