Molecule ID: mol16056

SMILES: CCCN(CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O

InChI: InChI=1S/C35H44N2O11/c1-6-11-37(12-7-2)16-24(39)36-21-13-25(47-17(3)30(21)40)48-23-15-35(45,18(4)38)14-20-27(23)34(44)29-28(32(20)42)31(41)19-9-8-10-22(46-5)26(19)33(29)43/h8-10,17,21,23,25,30,40,42,44-45H,6-7,11-16H2,1-5H3,(H,36,39)/t17-,21-,23-,25-,30+,35-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.20 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization