Molecule ID: mol18566

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

InChI: InChI=1S/C34H34ClN3O10/c1-14-28(39)20(36)11-23(47-14)48-22-13-34(45,15(2)37-38-33(44)16-7-9-17(35)10-8-16)12-19-25(22)32(43)27-26(30(19)41)29(40)18-5-4-6-21(46-3)24(18)31(27)42/h4-10,14,20,22-23,28,39,41,43,45H,11-13,36H2,1-3H3,(H,38,44)/b37-15+/t14-,20-,22-,23-,28+,34-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.03 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization