Molecule ID: mol4419
SMILES: Fc1ccc2cccnc2c1
InChI: InChI=1S/C9H6FN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.04 | Baltruschat ChEMBL | 1 » 0 |
| 4.14 | AttenGpKa training set | 1 » 0 |
| 4.31 | QSARToolbox | 1 » 0 |
| 4.31 | IUPAC digitized pKa | 1 » 0 |
| 4.31 | OCHEM | 1 » 0 |