Molecule ID: mol19790
SMILES: COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C
InChI: InChI=1S/C17H17F2N3O3S/c1-9-7-20-14(10(2)15(9)24-3)8-26(23)17-21-12-5-4-11(25-16(18)19)6-13(12)22-17/h4-7,16H,8H2,1-3H3,(H,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.16 | Baltruschat ChEMBL | 2 » 1 |
| 8.23 | Baltruschat ChEMBL | 1 » 0 |