Molecule ID: mol31224
SMILES: O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1O
InChI: InChI=1S/C7H10O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-3,6,8-12H,1H2/t2-,3-,6+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.22 | AttenGpKa training set | 0 » -1 |
| 4.26 | QSARToolbox | 0 » -1 |
| 11.58 | QSARToolbox | -2 » -3 |
| 11.60 | AttenGpKa training set | -2 » -3 |
| 12.00 | QSARToolbox | -2 » -3 |