Molecule ID: mol14707
SMILES: CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
InChI: InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -3.30 | AttenGpKa training set | 3 » 2 |
| -3.15 | Datawarrior | 3 » 2 |
| 0.20 | AttenGpKa training set | 3 » 2 |
| 0.40 | Datawarrior | 2 » 1 |
| 0.40 | QSARToolbox | 2 » 1 |
| 10.42 | Datawarrior | 1 » 0 |
| 10.42 | OCHEM | 1 » 0 |
| 10.45 | QSARToolbox | 1 » 0 |
| 10.45 | AttenGpKa training set | 1 » 0 |