Molecule

ID:25892

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-3-4-5-8-16-12-7-6-11(10-14)9-13(12)15-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKey
KJTXCEXIFYAIFF-UHFFFAOYSA-N
Canonic Smiles
CCCCCOc1ccc(cc1OC)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCCCCC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1388733
LogD (pH = 7.4)
3.1388733
Log P
3.1388733
Molar Refractivity
64.043
Polarizability
24.622292
Polar Surface Area
35.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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