Molecule ID: mol15030

SMILES: Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1

InChI: InChI=1S/C16H19ClN4O/c17-14-12-15(13-4-2-1-3-5-13)19-20-16(14)18-6-7-21-8-10-22-11-9-21/h1-5,12H,6-11H2,(H,18,20)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization