Molecule ID: mol19797

SMILES: COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C

InChI: InChI=1S/C17H16F3N3O3S/c1-10-14(21-6-5-15(10)25-2)8-27(24)16-22-12-4-3-11(7-13(12)23-16)26-9-17(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
4.97 Baltruschat ChEMBL 2 » 1
8.51 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization