Molecule ID: mol6542
SMILES: CCCc1ccncc1
InChI: InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.05 | IUPAC digitized pKa | 1 » 0 |
| 6.05 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 6.05 | OCHEM | 1 » 0 |
| 6.05 | OCHEM | 1 » 0 |
| 6.05 | OCHEM | 1 » 0 |
| 6.05 | AttenGpKa training set | 1 » 0 |
| 6.50 | QSARToolbox | 1 » 0 |