Molecule
ID:27576
General Information
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-3-5-6-13(14)11-7-9-12(10-8-11)15-4-2/h7-10H,3-6H2,1-2H3
InChIKey
DUECLJUTAAHBSG-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)c1ccc(cc1)OCC
Isomeric Smiles
C(=O)(c1ccc(cc1)OCC)CCCC
Calculated Properties
JChem
Acid pKa
17.365421
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.319703
LogD (pH = 7.4)
3.319703
Log P
3.319703
Molar Refractivity
61.5015
Polarizability
23.949991
Polar Surface Area
26.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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