Molecule ID: mol37203

SMILES: O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1

InChI: InChI=1S/C44H31N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-15,17-24,45,48H,16H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.50 QSARToolbox -3 » -4
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Charge States and Microspecies Visualization