3-(methylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of
3-(methylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
3-(methylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Compound characteristics
| Compound ID: | 4896-0119 |
| Compound Name: | 3-(methylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| Molecular Weight: | 411.39 |
| Molecular Formula: | C18 H13 N5 O5 S |
| Smiles: | CSc1nc2c(c3ccccc3NC(c3cc4c(cc3[N+]([O-])=O)OCO4)O2)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.2914 |
| logD: | 3.2914 |
| logSw: | -3.8883 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 102.493 |
| InChI Key: | DSVXTKLQOCLXHI-INIZCTEOSA-N |