Molecule ID: mol4991
SMILES: CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChI: InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.96 | IUPAC digitized pKa | 2 » 1 |
| 7.96 | QSARToolbox | 2 » 1 |
| 7.99 | QSARToolbox | 2 » 1 |
| 7.99 | IUPAC digitized pKa | 2 » 1 |
| 10.16 | IUPAC digitized pKa | 1 » 0 |