Molecule ID: mol1091
SMILES: Nc1cccc(C(F)(F)F)c1
InChI: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.35 | AttenGpKa training set | 1 » 0 |
| 3.49 | IUPAC digitized pKa | 1 » 0 |
| 3.49 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | Hunt | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | OCHEM | 1 » 0 |
| 3.49 | Baltruschat ChEMBL | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 3.50 | OCHEM | 1 » 0 |
| 3.50 | OCHEM | 1 » 0 |