QM1
Summary
| Name: | 3-(carboxymethyl)pyridine-2-carboxylic acid |
| Formula: | C8 H7 N O4 |
| Formal charge: | 0 |
| Formula weight: | 181.145 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(carboxymethyl)pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(2-hydroxy-2-oxoethyl)pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cnc(c(c1)CC(O)=O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H7NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13) |
| InChIKey | InChI | 1.03 | HQPMJFFEXJELOQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1cccnc1C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)Cc1cccnc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)C(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)C(=O)O)CC(=O)O |
