Molecule ID: mol19795

SMILES: COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C

InChI: InChI=1S/C17H15F4N3O3S/c1-9-7-22-10(5-14(9)26-2)8-28(25)16-23-12-4-3-11(6-13(12)24-16)27-17(20,21)15(18)19/h3-7,15H,8H2,1-2H3,(H,23,24)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.95 Baltruschat ChEMBL 1 » 0
8.00 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization