Molecule

ID:135693

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀O₃
Molecular Mass
224.2961
Exact Mass
224.1412445
Charge
0
InChI
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKey
GEWDNTWNSAZUDX-UHFFFAOYSA-N
Canonic Smiles
CC/C=C/CC1C(CCC1=O)CC(=O)OC
Isomeric Smiles
C(C1CCC(=O)C1C/C=C/CC)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.560205
LogD (pH = 7.4)
2.560205
Log P
2.560205
Molar Refractivity
63.3256
Polarizability
24.543266
Polar Surface Area
43.37
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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