Molecule ID: mol18569

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc([N+](=O)[O-])c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

InChI: InChI=1S/C34H34N4O12/c1-14-28(39)20(35)11-23(49-14)50-22-13-34(45,15(2)36-37-33(44)16-6-4-7-17(10-16)38(46)47)12-19-25(22)32(43)27-26(30(19)41)29(40)18-8-5-9-21(48-3)24(18)31(27)42/h4-10,14,20,22-23,28,39,41,43,45H,11-13,35H2,1-3H3,(H,37,44)/b36-15+/t14-,20-,22-,23-,28+,34-/m0/s1

Experimental Macro pKa Values

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