Molecule ID: mol4085
SMILES: Nc1nccc(O)n1
InChI: InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.91 | IUPAC digitized pKa | 1 » 0 |
| 3.91 | QSARToolbox | 1 » 0 |
| 3.95 | AttenGpKa training set | 1 » 0 |
| 3.96 | IUPAC digitized pKa | 1 » 0 |
| 3.96 | QSARToolbox | 1 » 0 |
| 4.01 | Datawarrior | 1 » 0 |
| 4.01 | OCHEM | 1 » 0 |
| 4.01 | QSARToolbox | 1 » 0 |
| 9.42 | Datawarrior | 0 » -1 |
| 9.42 | QSARToolbox | 0 » -1 |
| 9.42 | OCHEM | 0 » -1 |
| 9.54 | QSARToolbox | 0 » -1 |
| 9.54 | IUPAC digitized pKa | 0 » -1 |
| 9.54 | OCHEM | 0 » -1 |
| 9.63 | IUPAC digitized pKa | 0 » -1 |
| 9.63 | QSARToolbox | 0 » -1 |
| 10.20 | AttenGpKa training set | 0 » -1 |