Molecule ID: mol16245

SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1

InChI: InChI=1S/C47H64N6O7/c1-8-43(57)25-29-26-46(42(56)60-7,37-31(15-20-52(27-29)28-43)30-13-10-11-14-34(30)49-37)33-23-32-35(24-36(33)59-6)51(5)39-45(32)17-21-53-19-12-16-44(9-2,38(45)53)40(54)47(39,58)41(55)48-18-22-50(3)4/h10-14,16,23-24,29,38-40,49,54,57-58H,8-9,15,17-22,25-28H2,1-7H3,(H,48,55)/t29-,38+,39-,40-,43+,44-,45-,46+,47+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.50 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization