Molecule
ID:27453
General Information
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h4-7H,3,8H2,1-2H3
InChIKey
RTYYKCQJSTZADZ-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCC)C
Calculated Properties
JChem
Acid pKa
16.276049
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2525525
LogD (pH = 7.4)
2.2525525
Log P
2.2525525
Molar Refractivity
52.1966
Polarizability
20.262182
Polar Surface Area
26.3
Rotatable Bonds
4
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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