Molecule ID: mol19787

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

InChI: InChI=1S/C17H16F3N3O4S/c1-25-14-5-6-21-13(15(14)26-2)8-28(24)16-22-11-4-3-10(7-12(11)23-16)27-9-17(18,19)20/h3-7H,8-9H2,1-2H3,(H,22,23)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization