3-(butylsulfanyl)-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of
3-(butylsulfanyl)-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
3-(butylsulfanyl)-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Compound characteristics
| Compound ID: | 2049-1845 |
| Compound Name: | 3-(butylsulfanyl)-6-[2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| Molecular Weight: | 425.46 |
| Molecular Formula: | C20 H19 N5 O4 S |
| Smiles: | CCCCSc1nc2c(c3ccccc3NC(/C=C/c3ccc([N+]([O-])=O)o3)O2)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5571 |
| logD: | 4.5571 |
| logSw: | -4.522 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.476 |
| InChI Key: | VNHLHHSLPGMIHM-INIZCTEOSA-N |