1-[3-(ethylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(ethylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[3-(ethylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 4896-2662 |
| Compound Name: | 1-[3-(ethylsulfanyl)-6-(6-nitro-2H-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 467.46 |
| Molecular Formula: | C21 H17 N5 O6 S |
| Smiles: | CCSc1nc2c(c3ccccc3N(C(c3cc4c(cc3[N+]([O-])=O)OCO4)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.2492 |
| logD: | 3.2492 |
| logSw: | -3.8 |
| Hydrogen bond acceptors count: | 13 |
| Polar surface area: | 104.835 |
| InChI Key: | OCNZOGNJDMQRDX-FQEVSTJZSA-N |