Molecule
ID:27489
General Information
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5-8H,3-4H2,1-2H3
InChIKey
XZJXCESWBMDSBO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(=O)CC
Isomeric Smiles
C(=O)(c1ccc(cc1)OCC)CC
Calculated Properties
JChem
Acid pKa
16.86331
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4305658
LogD (pH = 7.4)
2.4305658
Log P
2.4305658
Molar Refractivity
52.2995
Polarizability
20.262018
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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