Molecule ID: mol150
SMILES: CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
InChI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | Jensen | 2 » 1 |
| 4.40 | OCHEM | 2 » 1 |
| 7.50 | Jensen | 1 » 0 |
| 7.63 | OCHEM | 2 » 1 |
| 7.63 | Settimo | 2 » 1 |
| 7.63 | Settimo | 2 » 1 |
| 7.90 | OCHEM | 1 » 0 |