Molecule ID: mol29397
SMILES: CNC(CC(=O)O)C(=O)O
InChI: InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.85 | AttenGpKa training set | 1 » 0 |
| 3.54 | AttenGpKa training set | 0 » -1 |
| 10.06 | AttenGpKa training set | -1 » -2 |