Molecule ID: mol9993
SMILES: O=C(O)[C@@H]1CCC[C@H]1C(=O)O
InChI: InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.02 | AttenGpKa training set | 0 » -1 |
| 4.14 | IUPAC digitized pKa | 0 » -1 |
| 5.24 | IUPAC digitized pKa | -1 » -2 |
| 5.95 | AttenGpKa training set | -1 » -2 |