Molecule ID: mol12718
SMILES: O=C(O)C1C=Cc2ccccc21
InChI: InChI=1S/C10H8O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-6,9H,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.92 | Datawarrior | 0 » -1 |
| 3.92 | QSARToolbox | 0 » -1 |
| 3.92 | QSARToolbox | 0 » -1 |
| 3.92 | OCHEM | 0 » -1 |
| 9.35 | Datawarrior | -1 » -2 |
| 11.20 | AttenGpKa training set | -1 » -2 |
| 15.20 | AttenGpKa training set | -1 » -2 |