Molecule ID: mol1346
SMILES: Cn1ccc(O)nc1=O
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.43 | IUPAC digitized pKa | 0 » -1 |
| 9.71 | IUPAC digitized pKa | 0 » -1 |
| 9.71 | Hunt | 0 » -1 |
| 9.71 | QSARToolbox | 0 » -1 |
| 9.71 | QSARToolbox | 0 » -1 |
| 9.72 | IUPAC digitized pKa | 0 » -1 |
| 9.72 | AttenGpKa training set | 0 » -1 |
| 9.73 | OCHEM | 0 » -1 |
| 9.73 | Datawarrior | 0 » -1 |
| 9.75 | IUPAC digitized pKa | 0 » -1 |
| 9.77 | IUPAC digitized pKa | 0 » -1 |