Molecule ID: mol32496

SMILES: CCC=CCc1nccn1C(C(=O)O)C(C)(C)S

InChI: InChI=1S/C13H20N2O2S/c1-4-5-6-7-10-14-8-9-15(10)11(12(16)17)13(2,3)18/h5-6,8-9,11,18H,4,7H2,1-3H3,(H,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization