Molecule ID: mol36054

SMILES: CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C

InChI: InChI=1S/C33H58N2O8/c1-9-29-22(4)16-20(2)10-11-27(37)21(3)17-25(12-13-34-14-15-36)32(24(6)28(38)19-30(39)42-29)43-33-31(40)26(35(7)8)18-23(5)41-33/h10-11,16,21-26,28-29,31-34,36,38,40H,9,12-15,17-19H2,1-8H3/b11-10+,20-16+/t21-,22+,23-,24+,25+,26+,28?,29-,31-,32-,33+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.59 QSARToolbox 2 » 1
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Charge States and Microspecies Visualization