Molecule ID: mol5002
SMILES: CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChI: InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.78 | IUPAC digitized pKa | 2 » 1 |
| 7.78 | QSARToolbox | 2 » 1 |
| 7.79 | QSARToolbox | 2 » 1 |
| 7.79 | IUPAC digitized pKa | 2 » 1 |
| 10.00 | IUPAC digitized pKa | 1 » 0 |