Molecule ID: mol9315
SMILES: O=C(O)[C@H]1C[C@H]1C(=O)O
InChI: InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.33 | QSARToolbox | 0 » -1 |
| 3.45 | AttenGpKa training set | 0 » -1 |
| 3.56 | IUPAC digitized pKa | 0 » -1 |
| 6.47 | QSARToolbox | -1 » -2 |
| 6.56 | AttenGpKa training set | -1 » -2 |
| 6.65 | IUPAC digitized pKa | -1 » -2 |