Molecule ID: mol18558

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

InChI: InChI=1S/C36H40N4O10/c1-16-30(41)22(37)13-25(49-16)50-24-15-36(47,17(2)38-39-35(46)18-9-11-19(12-10-18)40(3)4)14-21-27(24)34(45)29-28(32(21)43)31(42)20-7-6-8-23(48-5)26(20)33(29)44/h6-12,16,22,24-25,30,41,43,45,47H,13-15,37H2,1-5H3,(H,39,46)/b38-17+/t16-,22-,24-,25-,30+,36-/m0/s1

Experimental Macro pKa Values

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