Molecule ID: mol3992
SMILES: Cc1cnccn1
InChI: InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -5.25 | QSARToolbox | 2 » 1 |
| -5.25 | AttenGpKa training set | 2 » 1 |
| -4.89 | Datawarrior | 2 » 1 |
| 1.41 | QSARToolbox | 1 » 0 |
| 1.42 | Datawarrior | 1 » 0 |
| 1.42 | OCHEM | 1 » 0 |
| 1.45 | QSARToolbox | 1 » 0 |
| 1.46 | OCHEM | 1 » 0 |
| 1.47 | IUPAC digitized pKa | 1 » 0 |
| 1.50 | IUPAC digitized pKa | 1 » 0 |
| 1.50 | QSARToolbox | 1 » 0 |
| 1.50 | AttenGpKa training set | 1 » 0 |