Molecule ID: mol15587

SMILES: CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1

InChI: InChI=1S/C18H27N7O2/c1-2-7-22-17(26)16(9-14-11-21-12-23-14)25-18(27)15-5-3-4-13(24-15)10-20-8-6-19/h3-5,11-12,16,20H,2,6-10,19H2,1H3,(H,21,23)(H,22,26)(H,25,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.90 Datawarrior 3 » 2
6.50 Datawarrior 2 » 1
9.30 Datawarrior 1 » 0
9.30 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization