Molecule ID: mol34013

SMILES: COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC

InChI: InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37/h21-24,49,52H,9-20H2,1-8H3

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
1.80 QSARToolbox 1 » 0
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Charge States and Microspecies Visualization