PQM
Summary
Name: | 4-(pyridin-3-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-3-yl)benzoic acid |
OpenEye OEToolkits | 2.0.7 | 4-pyridin-3-ylbenzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1cc(cnc1)c2ccc(cc2)C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15) |
InChIKey | InChI | 1.03 | GYUKEVKPDRXPAB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)c2cccnc2 |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)c2cccnc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cnc1)c2ccc(cc2)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cnc1)c2ccc(cc2)C(=O)O |