Molecule ID: mol22654
SMILES: O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
InChI: InChI=1S/C17H16O4/c18-15(19)12-17(16(20)21,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.69 | AttenGpKa training set | 0 » -1 |
| 3.69 | OCHEM | 0 » -1 |
| 3.69 | QSARToolbox | 0 » -1 |
| 3.69 | QSARToolbox | 0 » -1 |
| 6.49 | QSARToolbox | -1 » -2 |
| 6.49 | AttenGpKa training set | -1 » -2 |