S1J
Summary
| Name: | 3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid |
| Formula: | C13 H13 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 243.261 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18) |
| InChIKey | InChI | 1.03 | MHWWFBSFFVDUPF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1cc(ccc1NCc2cccnc2)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1cc(ccc1NCc2cccnc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cnc1)CNc2ccc(cc2N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cnc1)CNc2ccc(cc2N)C(=O)O |
