Molecule ID: mol18563

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

InChI: InChI=1S/C40H39N3O10/c1-19-34(44)26(41)16-29(52-19)53-28-18-40(50,20(2)42-43-39(49)23-14-12-22(13-15-23)21-8-5-4-6-9-21)17-25-31(28)38(48)33-32(36(25)46)35(45)24-10-7-11-27(51-3)30(24)37(33)47/h4-15,19,26,28-29,34,44,46,48,50H,16-18,41H2,1-3H3,(H,43,49)/b42-20+/t19-,26-,28-,29-,34+,40-/m0/s1

Experimental Macro pKa Values

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