YER
Summary
| Name: | 3-[(pyrimidin-2-yl)amino]benzoic acid |
| Formula: | C11 H9 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 215.208 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(pyrimidin-2-yl)amino]benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(pyrimidin-2-ylamino)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(ccc1)Nc1ncccn1 |
| InChI | InChI | 1.06 | InChI=1S/C11H9N3O2/c15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11/h1-7H,(H,15,16)(H,12,13,14) |
| InChIKey | InChI | 1.06 | JCCQTGJTDPBYJP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(Nc2ncccn2)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(Nc2ncccn2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2ncccn2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2ncccn2)C(=O)O |
