Molecule ID: mol4995
SMILES: CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChI: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.88 | QSARToolbox | 2 » 1 |
| 6.47 | QSARToolbox | 2 » 1 |
| 6.50 | IUPAC digitized pKa | 2 » 1 |
| 7.29 | AttenGpKa training set | 2 » 1 |
| 7.69 | IUPAC digitized pKa | 2 » 1 |
| 7.69 | QSARToolbox | 2 » 1 |
| 7.73 | IUPAC digitized pKa | 2 » 1 |
| 7.73 | Baltruschat ChEMBL | 2 » 1 |
| 7.73 | QSARToolbox | 2 » 1 |
| 7.95 | QSARToolbox | 2 » 1 |
| 9.87 | AttenGpKa training set | 1 » 0 |
| 9.90 | IUPAC digitized pKa | 1 » 0 |
| 10.18 | IUPAC digitized pKa | 1 » 0 |
| 10.18 | QSARToolbox | 1 » 0 |
| 10.20 | OCHEM | 1 » 0 |
| 10.20 | OCHEM | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | Baltruschat ChEMBL | 1 » 0 |