Molecule ID: mol19793

SMILES: COc1cnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC

InChI: InChI=1S/C18H18F3N3O4S/c1-10-14(22-7-15(26-2)16(10)27-3)8-29(25)17-23-12-5-4-11(6-13(12)24-17)28-9-18(19,20)21/h4-7H,8-9H2,1-3H3,(H,23,24)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.72 Baltruschat ChEMBL 2 » 1
8.61 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization