Molecule ID: mol4120
SMILES: CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
InChI: InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(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 |
|---|---|---|
| 5.35 | IUPAC digitized pKa | 2 » 1 |
| 5.42 | Datawarrior | 2 » 1 |
| 5.50 | IUPAC digitized pKa | 2 » 1 |
| 5.50 | QSARToolbox | 2 » 1 |
| 5.50 | AttenGpKa training set | 2 » 1 |
| 9.30 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | Datawarrior | 1 » 0 |
| 9.30 | AttenGpKa training set | 1 » 0 |
| 9.30 | OCHEM | 1 » 0 |