Molecule ID: mol4126
SMILES: Nc1cncnc1N
InChI: InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.97 | QSARToolbox | 2 » 1 |
| -0.97 | IUPAC digitized pKa | 2 » 1 |
| 6.00 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | QSARToolbox | 1 » 0 |
| 6.02 | OCHEM | 1 » 0 |
| 6.03 | Datawarrior | 1 » 0 |
| 6.03 | AttenGpKa training set | 1 » 0 |
| 6.03 | OCHEM | 1 » 0 |
| 6.03 | QSARToolbox | 1 » 0 |
| 6.04 | QSARToolbox | 1 » 0 |
| 6.04 | IUPAC digitized pKa | 1 » 0 |
| 6.40 | QSARToolbox | 1 » 0 |
| 9.33 | OCHEM | 1 » 0 |
| 9.33 | Datawarrior | 1 » 0 |