Molecule ID: mol4997
SMILES: CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChI: InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.98 | IUPAC digitized pKa | 2 » 1 |
| 8.00 | Datawarrior | 2 » 1 |
| 8.03 | QSARToolbox | 2 » 1 |
| 8.03 | IUPAC digitized pKa | 2 » 1 |
| 10.40 | IUPAC digitized pKa | 1 » 0 |
| 10.40 | Datawarrior | 1 » 0 |
| 10.40 | OCHEM | 1 » 0 |