Molecule ID: mol11829
SMILES: CCC(CC(=O)O)(CC(=O)O)c1ccccc1
InChI: InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.49 | AttenGpKa training set | 0 » -1 |
| 3.89 | IUPAC digitized pKa | 0 » -1 |
| 6.95 | IUPAC digitized pKa | -1 » -2 |
| 6.95 | AttenGpKa training set | -1 » -2 |