Molecule ID: mol11512
SMILES: O=C(O)CC(CC(=O)O)c1ccccc1
InChI: InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.13 | QSARToolbox | 0 » -1 |
| 4.13 | QSARToolbox | 0 » -1 |
| 4.28 | IUPAC digitized pKa | 0 » -1 |
| 4.28 | AttenGpKa training set | 0 » -1 |
| 5.34 | IUPAC digitized pKa | -1 » -2 |
| 5.34 | AttenGpKa training set | -1 » -2 |