Molecule ID: mol22655
SMILES: COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
InChI: InChI=1S/C17H16O4/c1-21-16(20)17(12-15(18)19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.47 | QSARToolbox | 0 » -1 |
| 4.47 | OCHEM | 0 » -1 |
| 4.49 | QSARToolbox | 0 » -1 |
| 4.49 | AttenGpKa training set | 0 » -1 |