Molecule ID: mol11941
SMILES: CCCC(CC(=O)O)(CC(=O)O)c1ccccc1
InChI: InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.88 | IUPAC digitized pKa | 0 » -1 |
| 3.88 | AttenGpKa training set | 0 » -1 |
| 6.94 | IUPAC digitized pKa | -1 » -2 |
| 6.94 | AttenGpKa training set | -1 » -2 |