Molecule ID: mol4994
SMILES: CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChI: InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.12 | Datawarrior | 2 » 1 |
| 8.17 | IUPAC digitized pKa | 2 » 1 |
| 8.17 | QSARToolbox | 2 » 1 |
| 8.19 | QSARToolbox | 2 » 1 |
| 8.19 | IUPAC digitized pKa | 2 » 1 |
| 10.35 | IUPAC digitized pKa | 1 » 0 |
| 10.35 | Datawarrior | 1 » 0 |
| 10.35 | OCHEM | 1 » 0 |