Molecule ID: mol6504
SMILES: OCc1ccncc1
InChI: InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.33 | QSARToolbox | 1 » 0 |
| 5.33 | IUPAC digitized pKa | 1 » 0 |
| 5.33 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.33 | OCHEM | 1 » 0 |
| 5.33 | OCHEM | 1 » 0 |
| 5.33 | AttenGpKa training set | 1 » 0 |
| 5.39 | OCHEM | 1 » 0 |
| 5.41 | OCHEM | 1 » 0 |
| 5.41 | QSARToolbox | 1 » 0 |
| 5.41 | Datawarrior | 1 » 0 |
| 5.45 | IUPAC digitized pKa | 1 » 0 |
| 17.03 | AttenGpKa training set | 0 » -1 |