Molecule ID: SAMPL8-6

SMILES: Cc1ccc(Cl)cc1NCc1ccc(C(=O)O)s1

InChI: InChI=1S/C13H12ClNO2S/c1-8-2-3-9(14)6-11(8)15-7-10-4-5-12(18-10)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.17 SAMPL8 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization