Molecule ID: mol1987
SMILES: c1ccc2c(CC3=NCCN3)cccc2c1
InChI: InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.92 | QSARToolbox | 1 » 0 |
| 10.13 | QSARToolbox | 1 » 0 |
| 10.30 | Hunt | 1 » 0 |
| 10.35 | Datawarrior | 1 » 0 |
| 10.35 | OCHEM | 1 » 0 |
| 10.35 | QSARToolbox | 1 » 0 |
| 10.39 | AttenGpKa training set | 1 » 0 |