Molecule ID: mol37214

SMILES: O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)[O-])cc4)c4nc(c(-c5cc[n+](CC(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1

InChI: InChI=1S/C48H34N8O8/c57-41(58)25-53-17-9-29(10-18-53)45-33-1-2-34(49-33)46(30-11-19-54(20-12-30)26-42(59)60)36-5-6-38(51-36)48(32-15-23-56(24-16-32)28-44(63)64)40-8-7-39(52-40)47(37-4-3-35(45)50-37)31-13-21-55(22-14-31)27-43(61)62/h1-24H,25-28H2,(H2-3,49,50,51,52,57,58,59,60,61,62,63,64)

Experimental Macro pKa Values

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