Molecule ID: mol35935

SMILES: O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1

InChI: InChI=1S/C12H12N6O2/c19-18(20)9-1-2-10-11(5-9)17-12(16-10)14-4-3-8-6-13-7-15-8/h1-2,5-7H,3-4H2,(H,13,15)(H2,14,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization