Molecule ID: mol4996
SMILES: CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChI: InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.06 | QSARToolbox | 2 » 1 |
| 7.06 | IUPAC digitized pKa | 2 » 1 |
| 7.10 | QSARToolbox | 2 » 1 |
| 7.10 | IUPAC digitized pKa | 2 » 1 |
| 7.15 | Datawarrior | 2 » 1 |
| 9.65 | OCHEM | 1 » 0 |
| 9.65 | IUPAC digitized pKa | 1 » 0 |
| 9.65 | Datawarrior | 1 » 0 |