Molecule ID: mol14637

SMILES: NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1

InChI: InChI=1S/C17H21N5O2/c18-16(23)14-12-15(13-4-2-1-3-5-13)20-21-17(14)19-6-7-22-8-10-24-11-9-22/h1-5,12H,6-11H2,(H2,18,23)(H,19,21)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.50 Datawarrior 2 » 1
2.50 OCHEM 2 » 1
6.85 OCHEM 1 » 0
6.85 QSARToolbox 1 » 0
6.85 Datawarrior 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization