Molecule ID: mol3642
SMILES: CC(C)(C)c1ccncc1
InChI: InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.66 | QSARToolbox | 1 » 0 |
| 5.95 | OCHEM | 1 » 0 |
| 5.95 | Datawarrior | 1 » 0 |
| 5.97 | QSARToolbox | 1 » 0 |
| 5.99 | QSARToolbox | 1 » 0 |
| 5.99 | QSARToolbox | 1 » 0 |
| 5.99 | IUPAC digitized pKa | 1 » 0 |
| 5.99 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.99 | OCHEM | 1 » 0 |
| 5.99 | OCHEM | 1 » 0 |
| 5.99 | OCHEM | 1 » 0 |
| 5.99 | OCHEM | 1 » 0 |
| 5.99 | OCHEM | 1 » 0 |
| 5.99 | AttenGpKa training set | 1 » 0 |
| 6.20 | QSARToolbox | 1 » 0 |