Molecule ID: mol22563
SMILES: O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1
InChI: InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.31 | AttenGpKa training set | 0 » -1 |
| 5.73 | AttenGpKa training set | -1 » -2 |