Molecule ID: mol4119
SMILES: CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
InChI: InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.60 | QSARToolbox | 2 » 1 |
| 6.60 | IUPAC digitized pKa | 2 » 1 |
| 6.60 | AttenGpKa training set | 2 » 1 |
| 6.65 | Datawarrior | 2 » 1 |
| 6.70 | IUPAC digitized pKa | 2 » 1 |
| 9.05 | IUPAC digitized pKa | 1 » 0 |
| 9.05 | Datawarrior | 1 » 0 |
| 9.05 | AttenGpKa training set | 1 » 0 |
| 9.05 | OCHEM | 1 » 0 |