Molecule ID: mol27590

SMILES: CNC(=N)SC1CCN(c2ccc(OC)cc2)C1=O

InChI: InChI=1S/C13H17N3O2S/c1-15-13(14)19-11-7-8-16(12(11)17)9-3-5-10(18-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,14,15)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization