Molecule ID: mol9570
SMILES: O=C(O)CC(C(=O)O)C(O)C(=O)O
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.29 | IUPAC digitized pKa | 0 » -1 |
| 3.29 | QSARToolbox | -1 » -2 |
| 3.29 | AttenGpKa training set | -1 » -2 |
| 4.71 | AttenGpKa training set | -2 » -3 |
| 4.71 | QSARToolbox | -2 » -3 |
| 4.71 | IUPAC digitized pKa | -1 » -2 |
| 6.40 | IUPAC digitized pKa | -2 » -3 |
| 6.40 | AttenGpKa training set | -2 » -3 |
| 6.40 | QSARToolbox | -2 » -3 |