Molecule ID: mol22476
SMILES: CC1c2cccc(O)c2C(=O)C1CC(=O)O
InChI: InChI=1S/C12H12O4/c1-6-7-3-2-4-9(13)11(7)12(16)8(6)5-10(14)15/h2-4,6,8,13H,5H2,1H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.50 | AttenGpKa training set | 0 » -1 |
| 9.60 | AttenGpKa training set | -1 » -2 |