Molecule ID: mol36820

SMILES: C1=Cc2nc1c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCCC[n+]3ccccc3)cc2)C=C1

InChI: InChI=1S/C76H70N8O4/c1-5-41-81(42-6-1)49-13-53-85-61-25-17-57(18-26-61)73-65-33-35-67(77-65)74(58-19-27-62(28-20-58)86-54-14-50-82-43-7-2-8-44-82)69-37-39-71(79-69)76(60-23-31-64(32-24-60)88-56-16-52-84-47-11-4-12-48-84)72-40-38-70(80-72)75(68-36-34-66(73)78-68)59-21-29-63(30-22-59)87-55-15-51-83-45-9-3-10-46-83/h1-12,17-48,77,80H,13-16,49-56H2/q+4

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.70 QSARToolbox 5 » 4
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Charge States and Microspecies Visualization