Molecule ID: mol30155

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1O[C@@H](C)[C@@H](O)[C@@H](N)O1

InChI: InChI=1S/C26H27NO12/c1-9-19(30)24(27)39-25(37-9)38-13-7-26(35,14(29)8-28)6-11-16(13)23(34)18-17(21(11)32)20(31)10-4-3-5-12(36-2)15(10)22(18)33/h3-5,9,13,19,24-25,28,30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,19+,24-,25?,26-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.92 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization