Molecule ID: mol4664
SMILES: Nc1cnc2ccccc2n1
InChI: InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.87 | IUPAC digitized pKa | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.90 | QSARToolbox | 1 » 0 |
| 3.93 | IUPAC digitized pKa | 1 » 0 |
| 3.93 | Datawarrior | 1 » 0 |
| 3.93 | OCHEM | 1 » 0 |
| 3.96 | AttenGpKa training set | 1 » 0 |
| 3.96 | QSARToolbox | 1 » 0 |