Molecule ID: mol11666
SMILES: CCC(CC(=O)O)(C(=O)O)c1ccccc1
InChI: InChI=1S/C12H14O4/c1-2-12(11(15)16,8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.47 | IUPAC digitized pKa | 0 » -1 |
| 3.47 | AttenGpKa training set | 0 » -1 |
| 6.52 | IUPAC digitized pKa | -1 » -2 |
| 6.52 | AttenGpKa training set | -1 » -2 |