Molecule

ID:16024

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂O₁₀
Molecular Mass
446.40408
Exact Mass
446.1212969
Charge
0
InChI
InChI=1S/C22H22O10/c1-11(23)29-17-9-19(27-5)21(31-13(3)25)7-15(17)16-8-22(32-14(4)26)20(28-6)10-18(16)30-12(2)24/h7-10H,1-6H3
InChIKey
QBGAHSSWDUWJMX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC(=O)C)c(cc1OC(=O)C)c1cc(OC(=O)C)c(cc1OC(=O)C)OC
Isomeric Smiles
c1(c(cc(c(c1)OC(=O)C)OC)OC(=O)C)c1c(cc(c(c1)OC(=O)C)OC)OC(=O)C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.7341726
LogD (pH = 7.4)
1.7341726
Log P
1.7341726
Molar Refractivity
108.6502
Polarizability
44.11605
Polar Surface Area
123.66
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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