Molecule ID: mol22564
SMILES: O=C(O)/C=C(/CC(=O)O)C(=O)O
InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.92 | QSARToolbox | 0 » -1 |
| 1.95 | QSARToolbox | 0 » -1 |
| 2.78 | AttenGpKa training set | 0 » -1 |
| 4.41 | AttenGpKa training set | -2 » -3 |
| 5.90 | QSARToolbox | -2 » -3 |
| 6.21 | AttenGpKa training set | -2 » -3 |