Molecule ID: mol13311
SMILES: CCNc1nc(Cl)nc(NC(C)C)n1
InChI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | Baltruschat ChEMBL | 2 » 1 |
| 1.57 | QSARToolbox | 1 » 0 |
| 1.61 | Datawarrior | 1 » 0 |
| 1.61 | OCHEM | 1 » 0 |
| 1.61 | QSARToolbox | 1 » 0 |
| 1.68 | AttenGpKa training set | 1 » 0 |