Molecule ID: mol394

SMILES: Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1

InChI: InChI=1S/C19H20ClN5OS/c1-12-15(20)3-2-4-16(12)25-17(13-5-7-21-8-6-13)14(11-23-25)18(26)24-19-22-9-10-27-19/h2-4,9-11,13,21H,5-8H2,1H3,(H,22,24,26)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.40 OCHEM 1 » 0
9.40 Settimo 1 » 0
9.90 AvLiLuMoVe 0 » -1
10.40 OCHEM 0 » -1
10.40 Settimo 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization