Molecule ID: mol10945
SMILES: O=C(O)c1cc2ccccc2[nH]1
InChI: InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.75 | QSARToolbox | 0 » -1 |
| 3.75 | QSARToolbox | 0 » -1 |
| 3.79 | QSARToolbox | 0 » -1 |
| 3.79 | QSARToolbox | 0 » -1 |
| 3.84 | QSARToolbox | 0 » -1 |
| 3.84 | QSARToolbox | 0 » -1 |
| 3.84 | AttenGpKa training set | 0 » -1 |
| 17.13 | IUPAC digitized pKa | -1 » -2 |
| 17.13 | AttenGpKa training set | -1 » -2 |