Molecule ID: mol2296
SMILES: CCc1ncc[nH]1
InChI: InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.73 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 7.73 | OCHEM | 1 » 0 |
| 7.73 | Baltruschat ChEMBL | 1 » 0 |
| 7.73 | Baltruschat ChEMBL | 1 » 0 |
| 7.80 | OCHEM | 1 » 0 |
| 7.80 | Hunt | 1 » 0 |
| 7.99 | AttenGpKa training set | 1 » 0 |
| 8.00 | IUPAC digitized pKa | 1 » 0 |
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | QSARToolbox | 1 » 0 |
| 8.05 | Datawarrior | 1 » 0 |
| 8.05 | OCHEM | 1 » 0 |