Molecule
ID:27494
General Information
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-8(2)13-11-7-5-4-6-10(11)9(3)12/h4-8H,1-3H3
InChIKey
YFKLYHKKDVPRAI-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1C(=O)C)C
Isomeric Smiles
c1(c(OC(C)C)cccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
15.620644
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.146605
LogD (pH = 7.4)
2.146605
Log P
2.146605
Molar Refractivity
52.0914
Polarizability
20.264622
Polar Surface Area
26.3
Rotatable Bonds
3
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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