Molecule

ID:70188

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄O₁₀
Molecular Mass
436.40926
Exact Mass
436.13694697
Charge
0
InChI
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
IOUVKUPGCMBWBT-QNDFHXLGSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
C(=O)(CCc1ccc(cc1)O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.85
LogD (pH = 5.5)
0.98
Log P
0.98
Rotatable Bonds
7
H Donor
7
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
7.87
Polar Surface Area
177.14
Polarizability
43.23
Molar Refractivity
105.85
LOG S
-2.05
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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