Molecule ID: mol22546
SMILES: C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
InChI: InChI=1S/C7H10O4/c1-3-4(5(8)9)7(3,2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+,7+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.69 | AttenGpKa training set | 0 » -1 |
| 6.82 | AttenGpKa training set | -1 » -2 |