Molecule ID: SAMPL8-4

SMILES: Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)nc1C(=O)O

InChI: InChI=1S/C12H8ClN3O2S.BrH/c1-6-10(11(17)18)16-12(19-6)15-8-3-2-7(5-14)9(13)4-8;/h2-4H,1H3,(H,15,16)(H,17,18);1H

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization