Molecule ID: mol36079

SMILES: CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)cc(C(=O)NCCN(CCNC(=O)c3cc(S(=O)(=O)O)cc(-c4cc(S(=O)(=O)O)cc(C(=O)N(C)C)c4O)c3O)CCNC(=O)c3cc(S(=O)(=O)O)cc(-c4cc(S(=O)(=O)O)cc(C(=O)N(C)C)c4O)c3O)c2O)c1O

InChI: InChI=1S/C54H57N7O30S6/c1-58(2)52(71)40-22-28(95(83,84)85)16-34(46(40)65)31-13-25(92(74,75)76)19-37(43(31)62)49(68)55-7-10-61(11-8-56-50(69)38-20-26(93(77,78)79)14-32(44(38)63)35-17-29(96(86,87)88)23-41(47(35)66)53(72)59(3)4)12-9-57-51(70)39-21-27(94(80,81)82)15-33(45(39)64)36-18-30(97(89,90)91)24-42(48(36)67)54(73)60(5)6/h13-24,62-67H,7-12H2,1-6H3,(H,55,68)(H,56,69)(H,57,70)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.10 QSARToolbox -5 » -6
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Charge States and Microspecies Visualization