Molecule ID: mol4418
SMILES: Fc1ccc2ncccc2c1
InChI: InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | Baltruschat ChEMBL | 1 » 0 |
| 4.10 | AttenGpKa training set | 1 » 0 |
| 4.25 | IUPAC digitized pKa | 1 » 0 |
| 4.25 | QSARToolbox | 1 » 0 |
| 4.28 | OCHEM | 1 » 0 |
| 4.31 | QSARToolbox | 1 » 0 |
| 4.31 | IUPAC digitized pKa | 1 » 0 |