Molecule ID: mol6406
SMILES: Nc1cccnc1N
InChI: InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.50 | IUPAC digitized pKa | 2 » 1 |
| -0.50 | QSARToolbox | 2 » 1 |
| -0.10 | QSARToolbox | 2 » 1 |
| -0.01 | IUPAC digitized pKa | 2 » 1 |
| 0.38 | AttenGpKa training set | 2 » 1 |
| 6.73 | AttenGpKa training set | 1 » 0 |
| 6.84 | Datawarrior | 1 » 0 |
| 6.84 | OCHEM | 1 » 0 |
| 6.88 | QSARToolbox | 1 » 0 |
| 6.88 | IUPAC digitized pKa | 1 » 0 |
| 6.90 | OCHEM | 1 » 0 |
| 6.92 | IUPAC digitized pKa | 1 » 0 |
| 6.92 | QSARToolbox | 1 » 0 |
| 7.00 | IUPAC digitized pKa | 1 » 0 |
| 7.00 | QSARToolbox | 1 » 0 |