methyl 4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
Chemical Structure Depiction of
methyl 4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
methyl 4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
Compound characteristics
| Compound ID: | 3448-5996 |
| Compound Name: | methyl 4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate |
| Molecular Weight: | 399.38 |
| Molecular Formula: | C17 H13 N5 O5 S |
| Smiles: | COC(c1ccc(cc1)n1c(nnn1)SCC(c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.0388 |
| logD: | 3.0388 |
| logSw: | -3.4835 |
| Hydrogen bond acceptors count: | 13 |
| Polar surface area: | 107.691 |
| InChI Key: | OXBJDDRBCPSWKC-UHFFFAOYSA-N |