Molecule ID: mol19789

SMILES: COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F

InChI: InChI=1S/C17H17F2N3O4S/c1-9-12(20-5-4-13(9)24-2)8-27(23)17-21-10-6-14(25-3)15(26-16(18)19)7-11(10)22-17/h4-7,16H,8H2,1-3H3,(H,21,22)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization