Molecule ID: mol5118
SMILES: c1cnc2ccc3ncccc3c2c1
InChI: InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.40 | Datawarrior | 2 » 1 |
| 2.40 | AttenGpKa training set | 2 » 1 |
| 2.40 | QSARToolbox | 2 » 1 |
| 4.00 | Datawarrior | 1 » 0 |
| 4.00 | OCHEM | 1 » 0 |
| 4.00 | QSARToolbox | 1 » 0 |
| 4.00 | AttenGpKa training set | 1 » 0 |