Molecule ID: mol1340
SMILES: Cc1ccnc(N)n1
InChI: InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.11 | IUPAC digitized pKa | 1 » 0 |
| 4.11 | OCHEM | 1 » 0 |
| 4.11 | Hunt | 1 » 0 |
| 4.11 | QSARToolbox | 1 » 0 |
| 4.14 | OCHEM | 1 » 0 |
| 4.15 | QSARToolbox | 1 » 0 |
| 4.16 | IUPAC digitized pKa | 1 » 0 |
| 4.20 | OCHEM | 1 » 0 |
| 4.20 | Datawarrior | 1 » 0 |
| 4.20 | AttenGpKa training set | 1 » 0 |
| 4.25 | QSARToolbox | 1 » 0 |
| 4.56 | QSARToolbox | 1 » 0 |