Molecule ID: mol3686
SMILES: COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChI: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.02 | QSARToolbox | 2 » 1 |
| 4.02 | IUPAC digitized pKa | 2 » 1 |
| 4.02 | OCHEM | 2 » 1 |
| 4.06 | AttenGpKa training set | 2 » 1 |
| 4.20 | QSARToolbox | 2 » 1 |
| 4.90 | OCHEM | 2 » 1 |
| 8.80 | OCHEM | 1 » 0 |
| 8.85 | IUPAC digitized pKa | 1 » 0 |
| 8.85 | QSARToolbox | 1 » 0 |
| 8.91 | OCHEM | 1 » 0 |
| 8.92 | IUPAC digitized pKa | 1 » 0 |
| 8.92 | Baltruschat ChEMBL | 1 » 0 |
| 8.92 | QSARToolbox | 1 » 0 |
| 8.92 | QSARToolbox | 1 » 0 |
| 8.95 | AttenGpKa training set | 1 » 0 |