Molecule ID: mol4490
SMILES: NCc1nc2ccccc2[nH]1
InChI: InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.28 | Datawarrior | 1 » 0 |
| 3.42 | AttenGpKa training set | 1 » 0 |
| 3.46 | IUPAC digitized pKa | 1 » 0 |
| 3.46 | QSARToolbox | 1 » 0 |
| 7.57 | AttenGpKa training set | 2 » 1 |
| 7.69 | IUPAC digitized pKa | 2 » 1 |
| 7.96 | QSARToolbox | 2 » 1 |
| 8.02 | Datawarrior | 2 » 1 |
| 8.02 | OCHEM | 2 » 1 |
| 12.80 | Datawarrior | 0 » -1 |
| 12.80 | OCHEM | 0 » -1 |