Molecule ID: mol4678
SMILES: CNc1cnc2ccccc2n1
InChI: InChI=1S/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.07 | IUPAC digitized pKa | 1 » 0 |
| 4.07 | OCHEM | 1 » 0 |
| 4.10 | OCHEM | 1 » 0 |
| 4.10 | QSARToolbox | 1 » 0 |
| 4.10 | Datawarrior | 1 » 0 |
| 4.70 | QSARToolbox | 1 » 0 |