3-(butylsulfanyl)-6-[2-(2-nitrophenyl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of
3-(butylsulfanyl)-6-[2-(2-nitrophenyl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
3-(butylsulfanyl)-6-[2-(2-nitrophenyl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Compound characteristics
| Compound ID: | 2049-1803 |
| Compound Name: | 3-(butylsulfanyl)-6-[2-(2-nitrophenyl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| Molecular Weight: | 435.5 |
| Molecular Formula: | C22 H21 N5 O3 S |
| Smiles: | CCCCSc1nc2c(c3ccccc3NC(/C=C/c3ccccc3[N+]([O-])=O)O2)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.3704 |
| logD: | 5.3704 |
| logSw: | -5.4538 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 85.726 |
| InChI Key: | WLZRVISAHCUTPN-IBGZPJMESA-N |