Molecule ID: mol4371
SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
InChI: InChI=1S/C18H26BrN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.15 | QSARToolbox | 3 » 2 |
| 8.09 | QSARToolbox | 2 » 1 |
| 8.10 | Datawarrior | 2 » 1 |
| 8.12 | QSARToolbox | 2 » 1 |
| 8.12 | IUPAC digitized pKa | 2 » 1 |
| 8.12 | OCHEM | 2 » 1 |
| 10.15 | Datawarrior | 1 » 0 |
| 10.15 | OCHEM | 1 » 0 |