Molecule ID: mol19788
SMILES: COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1
InChI: InChI=1S/C16H13F4N3O3S/c1-25-10-4-5-21-9(6-10)8-27(24)15-22-12-3-2-11(7-13(12)23-15)26-16(19,20)14(17)18/h2-7,14H,8H2,1H3,(H,22,23)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.25 | Baltruschat ChEMBL | 2 » 1 |
| 7.91 | Baltruschat ChEMBL | 0 » -1 |