Molecule ID: mol18560

SMILES: CCCCOc1ccc(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/C38H43N3O11/c1-5-6-14-50-21-12-10-20(11-13-21)37(47)41-40-19(3)38(48)16-23-29(26(17-38)52-27-15-24(39)32(42)18(2)51-27)36(46)31-30(34(23)44)33(43)22-8-7-9-25(49-4)28(22)35(31)45/h7-13,18,24,26-27,32,42,44,46,48H,5-6,14-17,39H2,1-4H3,(H,41,47)/b40-19+/t18-,24-,26-,27-,32+,38-/m0/s1

Experimental Macro pKa Values

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