Molecule ID: mol4266
SMILES: CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
InChI: InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | IUPAC digitized pKa | 2 » 1 |
| 4.02 | Datawarrior | 2 » 1 |
| 4.05 | IUPAC digitized pKa | 2 » 1 |
| 4.05 | AttenGpKa training set | 2 » 1 |
| 4.05 | QSARToolbox | 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 |