Molecule ID: mol18565

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

InChI: InChI=1S/C34H35N3O11/c1-15-28(39)19(35)11-23(47-15)48-21-13-34(45,22(14-38)36-37-33(44)16-7-4-3-5-8-16)12-18-25(21)32(43)27-26(30(18)41)29(40)17-9-6-10-20(46-2)24(17)31(27)42/h3-10,15,19,21,23,28,38-39,41,43,45H,11-14,35H2,1-2H3,(H,37,44)/b36-22+/t15-,19-,21-,23-,28+,34-/m0/s1

Experimental Macro pKa Values

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