Molecule ID: mol21061

SMILES: O=C(/C=N/O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1

InChI: InChI=1S/C22H20N6O4/c29-21(11-23-31)25-19-6-2-8-27(15-19)13-17-4-1-5-18(10-17)14-28-9-3-7-20(16-28)26-22(30)12-24-32/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32)/p+2

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.23 OCHEM 2 » 1
8.23 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization