HHB
Summary
| Name: | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid |
| Formula: | C12 H11 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 229.235 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H11N3O2/c16-12(17)7-9-2-1-3-10(6-9)15-11-4-5-13-8-14-11/h1-6,8H,7H2,(H,16,17)(H,13,14,15) |
| InChIKey | InChI | 1.03 | BMWRKSIJFRXVQQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1cccc(Nc2ccncn2)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)Cc1cccc(Nc2ccncn2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Nc2ccncn2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Nc2ccncn2)CC(=O)O |
