Molecule

ID:109347

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-3-4-5-6-13(14)16-12-9-7-11(15-2)8-10-12/h7-10H,3-6H2,1-2H3
InChIKey
MOMDFMMYCBRWJR-UHFFFAOYSA-N
Canonic Smiles
CCCCCC(=O)Oc1ccc(cc1)OC
Isomeric Smiles
CCCCCC(=O)Oc1ccc(OC)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4570773
LogD (pH = 7.4)
3.4570773
Log P
3.4570773
Molar Refractivity
62.0835
Polarizability
24.635242
Polar Surface Area
35.53
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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