Molecule ID: mol4992
SMILES: CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChI: InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.29 | QSARToolbox | 2 » 1 |
| 7.29 | IUPAC digitized pKa | 2 » 1 |
| 7.31 | QSARToolbox | 2 » 1 |
| 7.31 | IUPAC digitized pKa | 2 » 1 |
| 9.68 | IUPAC digitized pKa | 1 » 0 |