Molecule ID: mol35424

SMILES: CCCCc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1

InChI: InChI=1S/C16H21N5/c1-2-3-4-12-5-6-14-15(9-12)21-16(20-14)18-8-7-13-10-17-11-19-13/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,19)(H2,18,20,21)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization