Molecule ID: mol34538

SMILES: c1nc(CCNc2nc3cc4c(cc3[nH]2)OCO4)c[nH]1

InChI: InChI=1S/C13H13N5O2/c1(8-5-14-6-16-8)2-15-13-17-9-3-11-12(20-7-19-11)4-10(9)18-13/h3-6H,1-2,7H2,(H,14,16)(H2,15,17,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization