Molecule ID: mol13864
SMILES: N#CC(C#N)=NNc1ccccc1
InChI: InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.82 | Datawarrior | 1 » 0 |
| -0.82 | OCHEM | 1 » 0 |
| 6.53 | AttenGpKa training set | 0 » -1 |
| 6.55 | Datawarrior | 0 » -1 |
| 6.55 | OCHEM | 0 » -1 |
| 6.55 | QSARToolbox | 0 » -1 |
| 6.55 | QSARToolbox | 0 » -1 |
| 6.55 | OCHEM | 0 » -1 |