Molecule ID: mol5067
SMILES: c1cnc2c(c1)ccc1ncccc12
InChI: InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | Datawarrior | 2 » 1 |
| 1.00 | QSARToolbox | 2 » 1 |
| 1.00 | AttenGpKa training set | 2 » 1 |
| 4.00 | Datawarrior | 1 » 0 |
| 4.00 | OCHEM | 1 » 0 |
| 4.00 | QSARToolbox | 1 » 0 |
| 4.00 | AttenGpKa training set | 1 » 0 |