Molecule ID: mol1842
SMILES: Oc1ccncc1
InChI: InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | QSARToolbox | 1 » 0 |
| 3.27 | QSARToolbox | 1 » 0 |
| 3.27 | AttenGpKa training set | 1 » 0 |
| 4.04 | Datawarrior | 1 » 0 |
| 4.04 | OCHEM | 1 » 0 |
| 4.82 | QSARToolbox | 1 » 0 |
| 11.09 | Datawarrior | 0 » -1 |
| 11.09 | AttenGpKa training set | 0 » -1 |
| 11.09 | QSARToolbox | 0 » -1 |
| 11.12 | QSARToolbox | 0 » -1 |
| 11.12 | QSARToolbox | 0 » -1 |
| 11.12 | QSARToolbox | 0 » -1 |
| 11.12 | IUPAC digitized pKa | 0 » -1 |
| 11.12 | Datawarrior | 0 » -1 |
| 11.12 | OCHEM | 0 » -1 |
| 11.12 | OCHEM | 0 » -1 |
| 11.12 | Hunt | 0 » -1 |
| 11.12 | OCHEM | 0 » -1 |
| 11.12 | OCHEM | 0 » -1 |