Molecule ID: mol4054
SMILES: Nc1ccncn1
InChI: InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.65 | AttenGpKa training set | 1 » 0 |
| 5.69 | IUPAC digitized pKa | 1 » 0 |
| 5.69 | OCHEM | 1 » 0 |
| 5.69 | QSARToolbox | 1 » 0 |
| 5.70 | OCHEM | 1 » 0 |
| 5.70 | QSARToolbox | 1 » 0 |
| 5.70 | Datawarrior | 1 » 0 |
| 5.71 | Baltruschat ChEMBL | 1 » 0 |
| 5.71 | QSARToolbox | 1 » 0 |