Molecule ID: mol10946
SMILES: O=C(O)c1c[nH]c2ccccc12
InChI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.87 | IUPAC digitized pKa | 0 » -1 |
| 5.25 | QSARToolbox | 0 » -1 |
| 5.25 | QSARToolbox | 0 » -1 |
| 5.25 | QSARToolbox | 0 » -1 |
| 5.27 | Datawarrior | 0 » -1 |
| 5.27 | OCHEM | 0 » -1 |
| 5.29 | QSARToolbox | 0 » -1 |
| 5.29 | AttenGpKa training set | 0 » -1 |
| 15.59 | IUPAC digitized pKa | -1 » -2 |
| 15.59 | AttenGpKa training set | -1 » -2 |