Molecule ID: mol29744
SMILES: O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChI: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | AttenGpKa training set | 1 » 0 |
| 4.44 | OCHEM | 0 » -1 |
| 4.44 | OCHEM | 0 » -1 |
| 4.44 | OCHEM | 0 » -1 |
| 4.87 | AttenGpKa training set | 0 » -1 |