Molecule

ID:127522

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈O₁₁
Molecular Mass
458.37172
Exact Mass
458.0849114
Charge
0
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
InChIKey
WMBWREPUVVBILR-NQIIRXRSSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
Oc1cc(cc(O)c1O)C(=O)O[C@@H]1Cc2c(cc(O)cc2O)O[C@H]1c1cc(O)c(O)c(O)c1
Calculated Properties
JChem
LogD (pH = 7.4)
2.97
LogD (pH = 5.5)
3.07
Log P
3.08
Rotatable Bonds
4
H Donor
8
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
7.99
Polar Surface Area
197.37
Polarizability
43.45
Molar Refractivity
111.75
LOG S
-2.12
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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