Molecule
ID:34678
General Information
Molecular Formula
C₁₂H₁₆O₂
Molecular Mass
192.25424
Exact Mass
192.11502975
Charge
0
InChI
InChI=1S/C12H16O2/c1-3-5-12(13)10-6-8-11(9-7-10)14-4-2/h6-9H,3-5H2,1-2H3
InChIKey
JXUNHAFYALYAHB-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc(cc1)OCC
Isomeric Smiles
C(=O)(c1ccc(cc1)OCC)CCC
Calculated Properties
JChem
Acid pKa
17.513569
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8751345
LogD (pH = 7.4)
2.8751345
Log P
2.8751345
Molar Refractivity
56.9005
Polarizability
22.105764
Polar Surface Area
26.3
Rotatable Bonds
5
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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