Molecule ID: mol4417
SMILES: Fc1cccc2ncccc12
InChI: InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.68 | Baltruschat ChEMBL | 1 » 0 |
| 3.78 | AttenGpKa training set | 1 » 0 |
| 3.95 | IUPAC digitized pKa | 1 » 0 |
| 3.95 | QSARToolbox | 1 » 0 |
| 3.96 | OCHEM | 1 » 0 |
| 3.96 | IUPAC digitized pKa | 1 » 0 |
| 3.96 | QSARToolbox | 1 » 0 |