Molecule ID: mol29629

SMILES: CN1CCc2nc3c(c(N)c2C1)CCCN3C

InChI: InChI=1S/C13H20N4/c1-16-7-5-11-10(8-16)12(14)9-4-3-6-17(2)13(9)15-11/h3-8H2,1-2H3,(H2,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.54 AttenGpKa training set 2 » 1
9.51 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization