Molecule

ID:133691

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂O₁₂
Molecular Mass
466.39218
Exact Mass
466.11112614
Charge
0
InChI
InChI=1S/C21H20O11.H2O/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8;/h2-7,15,17-18,21-26,28-29H,1H3;1H2/t7-,15-,17+,18+,21-;/m0./s1
InChIKey
UGZLJOKGLBVBHF-IKGPWECESA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O.O
Calculated Properties
JChem
Acid pKa
6.433962
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
0.85456944
LogD (pH = 7.4)
-0.11378182
Log P
0.9020747
Molar Refractivity
107.7318
Polarizability
41.505062
Polar Surface Area
186.37
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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