Molecule ID: mol19796

SMILES: COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC

InChI: InChI=1S/C17H15F4N3O4S/c1-26-13-5-6-22-12(14(13)27-2)8-29(25)16-23-10-4-3-9(7-11(10)24-16)28-17(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
3.86 Baltruschat ChEMBL 2 » 1
8.08 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization