Molecule ID: mol29739

SMILES: CCCC(=S)c1ccc2[nH]c(NC(=O)OC)nc2c1

InChI: InChI=1S/C13H15N3O2S/c1-3-4-11(19)8-5-6-9-10(7-8)15-12(14-9)16-13(17)18-2/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.28 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization