Molecule ID: mol12159
SMILES: O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1
InChI: InChI=1S/C17H16O4/c18-15(19)11-17(12-16(20)21,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.02 | IUPAC digitized pKa | 0 » -1 |
| 4.02 | AttenGpKa training set | 0 » -1 |
| 6.81 | IUPAC digitized pKa | -1 » -2 |
| 6.81 | AttenGpKa training set | -1 » -2 |