Molecule ID: mol29697
SMILES: CN(C)CCN(Cc1cccs1)c1ccccn1
InChI: InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.36 | AttenGpKa training set | 2 » 1 |
| 3.59 | QSARToolbox | 2 » 1 |
| 3.66 | OCHEM | 2 » 1 |
| 3.66 | QSARToolbox | 2 » 1 |
| 3.66 | QSARToolbox | 2 » 1 |
| 8.57 | AttenGpKa training set | 1 » 0 |
| 8.85 | QSARToolbox | 1 » 0 |
| 8.88 | OCHEM | 1 » 0 |
| 8.91 | QSARToolbox | 1 » 0 |
| 8.91 | QSARToolbox | 1 » 0 |