Molecule ID: mol4180
SMILES: COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
InChI: InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.08 | QSARToolbox | 2 » 1 |
| 2.08 | IUPAC digitized pKa | 2 » 1 |
| 2.16 | AttenGpKa training set | 2 » 1 |
| 8.84 | IUPAC digitized pKa | 1 » 0 |
| 8.84 | QSARToolbox | 1 » 0 |
| 8.94 | IUPAC digitized pKa | 1 » 0 |
| 8.96 | AttenGpKa training set | 1 » 0 |
| 9.66 | IUPAC digitized pKa | 1 » 0 |