Molecule ID: mol22572
SMILES: C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O
InChI: InChI=1S/C6H7ClO4/c1-2-3(4(8)9)6(2,7)5(10)11/h2-3H,1H3,(H,8,9)(H,10,11)/t2-,3+,6-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.66 | AttenGpKa training set | 0 » -1 |
| 5.41 | AttenGpKa training set | -1 » -2 |