Molecule ID: mol10443
SMILES: O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
InChI: InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.75 | IUPAC digitized pKa | 0 » -1 |
| 3.89 | AttenGpKa training set | 0 » -1 |
| 3.89 | QSARToolbox | 0 » -1 |
| 6.77 | IUPAC digitized pKa | -1 » -2 |
| 6.79 | AttenGpKa training set | -1 » -2 |