Molecule ID: mol4518
SMILES: OCc1nc2ccccc2[nH]1
InChI: InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.82 | Datawarrior | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 5.40 | IUPAC digitized pKa | 1 » 0 |
| 5.40 | AttenGpKa training set | 1 » 0 |
| 5.60 | IUPAC digitized pKa | 1 » 0 |
| 5.60 | OCHEM | 1 » 0 |
| 5.60 | OCHEM | 1 » 0 |
| 10.60 | IUPAC digitized pKa | 0 » -1 |
| 11.55 | IUPAC digitized pKa | 0 » -1 |
| 11.55 | AttenGpKa training set | 0 » -1 |
| 12.09 | Datawarrior | 0 » -1 |
| 12.09 | OCHEM | 0 » -1 |
| 12.70 | QSARToolbox | 0 » -1 |
| 12.70 | QSARToolbox | 0 » -1 |