Molecule ID: mol37039

SMILES: OC[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

InChI: InChI=1S/C21H20O9/c22-9-16-17(25)18(26)19(27)21(30-16)29-15-7-11-3-6-13(24)8-14(11)28-20(15)10-1-4-12(23)5-2-10/h1-8,16-19,21-22,25-27H,9H2,(H-,23,24)/p+1/t16-,17-,18+,19-,21-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.50 QSARToolbox 1 » 0
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Charge States and Microspecies Visualization