Molecule ID: mol22582
SMILES: O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
InChI: InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,6+,7-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.52 | QSARToolbox | -1 » -2 |
| 4.52 | AttenGpKa training set | -1 » -2 |
| 6.72 | AttenGpKa training set | -1 » -2 |