Molecule ID: mol1850
SMILES: Cc1cc(C)nc(N)n1
InChI: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.68 | OCHEM | 1 » 0 |
| 4.82 | IUPAC digitized pKa | 1 » 0 |
| 4.82 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |
| 4.82 | QSARToolbox | 1 » 0 |
| 4.85 | QSARToolbox | 1 » 0 |
| 4.93 | OCHEM | 1 » 0 |
| 4.93 | Datawarrior | 1 » 0 |
| 4.95 | QSARToolbox | 1 » 0 |
| 4.95 | QSARToolbox | 1 » 0 |
| 4.95 | IUPAC digitized pKa | 1 » 0 |
| 4.98 | IUPAC digitized pKa | 1 » 0 |
| 4.98 | AttenGpKa training set | 1 » 0 |
| 5.00 | IUPAC digitized pKa | 1 » 0 |
| 5.00 | OCHEM | 1 » 0 |
| 5.00 | Hunt | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |
| 5.00 | QSARToolbox | 1 » 0 |