2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3-nitrobenzoic acid
Chemical Structure Depiction of
2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3-nitrobenzoic acid
2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3-nitrobenzoic acid
Compound characteristics
| Compound ID: | 8009-9090 |
| Compound Name: | 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3-nitrobenzoic acid |
| Molecular Weight: | 371.37 |
| Molecular Formula: | C17 H13 N3 O5 S |
| Smiles: | C1CCc2c(C1)c(C#N)c(NC(c1c(cccc1[N+]([O-])=O)C(O)=O)=O)s2 |
| Stereo: | ACHIRAL |
| logP: | 3.2147 |
| logD: | -2.9995 |
| logSw: | -3.9117 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 101.59 |
| InChI Key: | ZJJQLKGYGAFKHA-UHFFFAOYSA-N |