Molecule ID: mol3970
SMILES: c1cnccn1
InChI: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.25 | AttenGpKa training set | 2 » 1 |
| -5.55 | Datawarrior | 2 » 1 |
| 0.40 | Baltruschat ChEMBL | 1 » 0 |
| 0.50 | QSARToolbox | 1 » 0 |
| 0.51 | QSARToolbox | 1 » 0 |
| 0.51 | IUPAC digitized pKa | 1 » 0 |
| 0.57 | OCHEM | 1 » 0 |
| 0.57 | QSARToolbox | 1 » 0 |
| 0.57 | Datawarrior | 1 » 0 |
| 0.60 | OCHEM | 1 » 0 |
| 0.60 | OCHEM | 1 » 0 |
| 0.60 | QSARToolbox | 1 » 0 |
| 0.60 | QSARToolbox | 1 » 0 |
| 0.60 | QSARToolbox | 1 » 0 |
| 0.63 | AttenGpKa training set | 1 » 0 |
| 0.80 | OCHEM | 1 » 0 |
| 1.10 | IUPAC digitized pKa | 1 » 0 |
| 1.10 | QSARToolbox | 1 » 0 |