Molecule ID: mol6408
SMILES: Nc1cnc(Cl)cc1N
InChI: InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.08 | IUPAC digitized pKa | 2 » 1 |
| 0.80 | QSARToolbox | 2 » 1 |
| 4.79 | QSARToolbox | 1 » 0 |
| 4.79 | IUPAC digitized pKa | 1 » 0 |
| 4.79 | OCHEM | 1 » 0 |