Molecule ID: mol35
SMILES: O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | OCHEM | 0 » -1 |
| 3.97 | OCHEM | 0 » -1 |
| 4.00 | AttenGpKa training set | 0 » -1 |
| 4.09 | OCHEM | 0 » -1 |
| 4.09 | AvLiLuMoVe | 0 » -1 |
| 4.09 | Settimo | 0 » -1 |