Molecule ID: mol18562

SMILES: CCc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1

InChI: InChI=1S/C36H39N3O10/c1-5-18-9-11-19(12-10-18)35(45)39-38-17(3)36(46)14-21-27(24(15-36)49-25-13-22(37)30(40)16(2)48-25)34(44)29-28(32(21)42)31(41)20-7-6-8-23(47-4)26(20)33(29)43/h6-12,16,22,24-25,30,40,42,44,46H,5,13-15,37H2,1-4H3,(H,39,45)/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
4.35 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization