Molecule ID: mol36536

SMILES: CNC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1

InChI: InChI=1S/C14H16N6O/c1-15-13(21)9-2-3-11-12(6-9)20-14(19-11)17-5-4-10-7-16-8-18-10/h2-3,6-8H,4-5H2,1H3,(H,15,21)(H,16,18)(H2,17,19,20)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.67 QSARToolbox 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization