Molecule ID: mol9569
SMILES: O=C(O)CC(CC(=O)O)C(=O)O
InChI: InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.47 | IUPAC digitized pKa | 0 » -1 |
| 3.67 | AttenGpKa training set | 0 » -1 |
| 4.54 | IUPAC digitized pKa | -1 » -2 |
| 4.87 | AttenGpKa training set | -2 » -3 |
| 5.89 | IUPAC digitized pKa | -2 » -3 |
| 6.38 | AttenGpKa training set | -2 » -3 |