Molecule ID: mol29457

SMILES: O=C1NC(Cc2c[nH]cn2)C(=O)NC1CS

InChI: InChI=1S/C9H12N4O2S/c14-8-6(1-5-2-10-4-11-5)12-9(15)7(3-16)13-8/h2,4,6-7,16H,1,3H2,(H,10,11)(H,12,15)(H,13,14)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization