Molecule

ID:136121

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀O₆
Molecular Mass
334.33310968
Exact Mass
334.13269804
Charge
0
InChI
InChI=1S/2C9H10O3/c2*1-11-8-4-3-7(6-10)5-9(8)12-2/h2*3-6H,1-2H3/i9+1;8+1
InChIKey
IKVLXQPHBOOUND-ZXAVZGKTSA-N
Canonic Smiles
COc1cc(C=O)cc[13c]1OC.CO[13c]1cc(C=O)ccc1OC
Isomeric Smiles
COc1ccc(c[13c]1OC)C=O.COc1cc(cc[13c]1OC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3704057
LogD (pH = 7.4)
1.3704057
Log P
1.3704057
Molar Refractivity
45.5684
Polarizability
17.267344
Polar Surface Area
35.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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