2-methyl-3-[3-(methylsulfanyl)phenyl]-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Chemical Structure Depiction of
2-methyl-3-[3-(methylsulfanyl)phenyl]-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
2-methyl-3-[3-(methylsulfanyl)phenyl]-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Compound characteristics
| Compound ID: | C269-0240 |
| Compound Name: | 2-methyl-3-[3-(methylsulfanyl)phenyl]-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one |
| Molecular Weight: | 371.41 |
| Molecular Formula: | C18 H17 N3 O4 S |
| Smiles: | CC12CC(c3cc(ccc3O2)[N+]([O-])=O)NC(N1c1cccc(c1)SC)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.8191 |
| logD: | 3.8191 |
| logSw: | -4.1253 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.458 |
| InChI Key: | FTJJMSFGGQXXBZ-UHFFFAOYSA-N |