PQS
Summary
| Name: | 4-(pyridin-2-yl)benzoic acid |
| Formula: | C12 H9 N O2 |
| Formal charge: | 0 |
| Formula weight: | 199.205 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(pyridin-2-yl)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-pyridin-2-ylbenzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(ccc(c1ccccn1)cc2)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15) |
| InChIKey | InChI | 1.03 | AQIPNZHMXANQRC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)c2ccccn2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)c2ccccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)c2ccc(cc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)c2ccc(cc2)C(=O)O |
