1-[3-(methylsulfanyl)-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-(methylsulfanyl)-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-(methylsulfanyl)-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: | 4896-3637 |
| Compound Name: | 1-[3-(methylsulfanyl)-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: | 453.43 |
| Molecular Formula: | C20 H15 N5 O6 S |
| Smiles: | CC(N1C(c2cc3c(cc2[N+]([O-])=O)OCO3)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.8489 |
| logD: | 2.8489 |
| logSw: | -3.6494 |
| Hydrogen bond acceptors count: | 13 |
| Polar surface area: | 104.835 |
| InChI Key: | FOMOLHRLWLHOBN-IBGZPJMESA-N |