Molecule ID: mol7788
SMILES: Fc1ccc2[nH]cnc2c1
InChI: InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.92 | IUPAC digitized pKa | 1 » 0 |
| 4.92 | AttenGpKa training set | 1 » 0 |
| 5.00 | AttenGpKa training set | 1 » 0 |
| 5.11 | IUPAC digitized pKa | 1 » 0 |
| 5.11 | Datawarrior | 1 » 0 |
| 5.11 | OCHEM | 1 » 0 |
| 12.33 | AttenGpKa training set | 0 » -1 |
| 12.50 | AttenGpKa training set | 0 » -1 |