Molecule ID: mol36535

SMILES: CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1

InChI: InChI=1S/C15H18N6O/c1-16-14(22)10-4-5-12-13(7-10)21-15(20-12)18-6-2-3-11-8-17-9-19-11/h4-5,7-9H,2-3,6H2,1H3,(H,16,22)(H,17,19)(H2,18,20,21)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization