VI8
Summary
| Name: | 3-{[(pyridin-3-yl)methyl]amino}benzoic acid |
| Formula: | C13 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 228.247 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(pyridin-3-yl)methyl]amino}benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(pyridin-3-ylmethylamino)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(NCc2cccnc2)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17) |
| InChIKey | InChI | 1.06 | FDOXNJWMRVHSSC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(NCc2cccnc2)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(NCc2cccnc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NCc2cccnc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NCc2cccnc2)C(=O)O |
