Molecule ID: mol2602
SMILES: CN(C)CCN(Cc1ccsc1)c1ccccn1
InChI: InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.94 | OCHEM | 2 » 1 |
| 3.94 | QSARToolbox | 2 » 1 |
| 3.94 | QSARToolbox | 2 » 1 |
| 8.90 | Jensen | 1 » 0 |
| 8.93 | OCHEM | 1 » 0 |
| 8.93 | QSARToolbox | 1 » 0 |