Molecule ID: mol9561
SMILES: O=C(O)[C@@H]1CC[C@H]1C(=O)O
InChI: InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.83 | AttenGpKa training set | 0 » -1 |
| 3.94 | IUPAC digitized pKa | 0 » -1 |
| 5.55 | IUPAC digitized pKa | -1 » -2 |
| 5.60 | AttenGpKa training set | -1 » -2 |