Molecule ID: mol9977
SMILES: O=C(O)C1=CCCC1C(=O)O
InChI: InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h2,5H,1,3H2,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.03 | IUPAC digitized pKa | 0 » -1 |
| 4.03 | AttenGpKa training set | -1 » -2 |
| 5.92 | IUPAC digitized pKa | -1 » -2 |
| 5.92 | AttenGpKa training set | -1 » -2 |