Molecule

ID:119040

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O₃
Molecular Mass
226.31198
Exact Mass
226.15689456
Charge
0
InChI
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
InChIKey
KVWWIYGFBYDJQC-UHFFFAOYSA-N
Canonic Smiles
CCCCCC1C(CCC1=O)CC(=O)OC
Isomeric Smiles
C1(C(C(=O)CC1)CCCCC)CC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9221265
LogD (pH = 7.4)
2.9221265
Log P
2.9221265
Molar Refractivity
62.209
Polarizability
24.787045
Polar Surface Area
43.37
Rotatable Bonds
7
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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