Molecule ID: mol19794

SMILES: COc1ccnc(C[S+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC

InChI: InChI=1S/C16H14F3N3O4S/c1-24-12-3-4-20-11(14(12)25-2)7-27(23)16-21-9-5-8(17)13(26-15(18)19)6-10(9)22-16/h3-6,15H,7H2,1-2H3,(H,21,22)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization