Molecule ID: mol1976
SMILES: Cc1ncc[nH]1
InChI: InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.80 | OCHEM | 1 » 0 |
| 7.80 | Hunt | 1 » 0 |
| 7.85 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 7.85 | OCHEM | 1 » 0 |
| 7.85 | OCHEM | 1 » 0 |
| 7.85 | AttenGpKa training set | 1 » 0 |
| 7.85 | QSARToolbox | 1 » 0 |
| 7.85 | IUPAC digitized pKa | 1 » 0 |
| 7.85 | OCHEM | 1 » 0 |
| 7.85 | OCHEM | 1 » 0 |
| 7.85 | OCHEM | 1 » 0 |
| 7.86 | IUPAC digitized pKa | 1 » 0 |
| 7.86 | OCHEM | 1 » 0 |
| 7.86 | Baltruschat ChEMBL | 1 » 0 |
| 7.86 | Baltruschat ChEMBL | 1 » 0 |
| 7.86 | QSARToolbox | 1 » 0 |
| 7.94 | QSARToolbox | 1 » 0 |
| 7.97 | OCHEM | 1 » 0 |
| 7.97 | Datawarrior | 1 » 0 |
| 8.05 | QSARToolbox | 1 » 0 |
| 15.10 | AttenGpKa training set | 0 » -1 |