Molecule ID: mol18568

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

InChI: InChI=1S/C34H33Cl2N3O11/c1-13-28(41)19(37)9-23(49-13)50-21-11-34(47,22(12-40)38-39-33(46)14-6-7-17(35)18(36)8-14)10-16-25(21)32(45)27-26(30(16)43)29(42)15-4-3-5-20(48-2)24(15)31(27)44/h3-8,13,19,21,23,28,40-41,43,45,47H,9-12,37H2,1-2H3,(H,39,46)/b38-22+/t13-,19-,21-,23-,28+,34-/m0/s1

Experimental Macro pKa Values

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