Molecule ID: mol7787
SMILES: Fc1cccc2[nH]cnc12
InChI: InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | AttenGpKa training set | 1 » 0 |
| 4.40 | IUPAC digitized pKa | 1 » 0 |
| 4.40 | Datawarrior | 1 » 0 |
| 4.40 | AttenGpKa training set | 1 » 0 |
| 4.40 | OCHEM | 1 » 0 |
| 11.60 | AttenGpKa training set | 0 » -1 |