3-(4-bromophenyl)-2-methyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
Chemical Structure Depiction of
3-(4-bromophenyl)-2-methyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
3-(4-bromophenyl)-2-methyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
Compound characteristics
| Compound ID: | K272-2505 |
| Compound Name: | 3-(4-bromophenyl)-2-methyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione |
| Molecular Weight: | 420.28 |
| Molecular Formula: | C17 H14 Br N3 O3 S |
| Smiles: | CC12CC(c3cc(ccc3O2)[N+]([O-])=O)NC(N1c1ccc(cc1)[Br])=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.4298 |
| logD: | 4.4298 |
| logSw: | -4.5424 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 53.296 |
| InChI Key: | DUPFUIKZKPQPEC-UHFFFAOYSA-N |