Molecule ID: mol9316
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-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.65 | QSARToolbox | 0 » -1 |
| 3.73 | AttenGpKa training set | 0 » -1 |
| 3.80 | IUPAC digitized pKa | 0 » -1 |
| 5.08 | IUPAC digitized pKa | -1 » -2 |
| 5.11 | AttenGpKa training set | -1 » -2 |
| 5.13 | QSARToolbox | -1 » -2 |