Molecule

ID:50137

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-3-6-13-11-5-4-9(2)7-10(11)8-12/h4-5,7-8H,3,6H2,1-2H3
InChIKey
YOAUQDGNXSAHFU-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1C=O)C
Isomeric Smiles
c1(c(ccc(c1)C)OCCC)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9208286
LogD (pH = 7.4)
2.9208286
Log P
2.9208286
Molar Refractivity
53.419
Polarizability
20.187143
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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