14-(3-chloro-4-fluorophenyl)-2-nitro-7,8,9,10,10a,11-hexahydro-6H-5a,11-(epiminomethanoimino)benzo[b]cyclohepta[e]pyran-13-thione
Chemical Structure Depiction of
14-(3-chloro-4-fluorophenyl)-2-nitro-7,8,9,10,10a,11-hexahydro-6H-5a,11-(epiminomethanoimino)benzo[b]cyclohepta[e]pyran-13-thione
14-(3-chloro-4-fluorophenyl)-2-nitro-7,8,9,10,10a,11-hexahydro-6H-5a,11-(epiminomethanoimino)benzo[b]cyclohepta[e]pyran-13-thione
Compound characteristics
| Compound ID: | C200-1577 |
| Compound Name: | 14-(3-chloro-4-fluorophenyl)-2-nitro-7,8,9,10,10a,11-hexahydro-6H-5a,11-(epiminomethanoimino)benzo[b]cyclohepta[e]pyran-13-thione |
| Molecular Weight: | 447.91 |
| Molecular Formula: | C21 H19 Cl F N3 O3 S |
| Smiles: | C1CCC2C3c4cc(ccc4OC2(CC1)N(C(N3)=S)c1ccc(c(c1)[Cl])F)[N+]([O-])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.6811 |
| logD: | 5.6811 |
| logSw: | -6.0553 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 54.067 |
| InChI Key: | QBVALEPKSVSGLK-UHFFFAOYSA-N |