Molecule
ID:80379
General Information
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-9(2)12(10(3)13)11-7-5-4-6-8-11/h4-9,12H,1-3H3
InChIKey
ZGXKWWBUKMPBBD-UHFFFAOYSA-N
Canonic Smiles
CC(C(c1ccccc1)C(=O)C)C
Isomeric Smiles
O=C(C(c1ccccc1)C(C)C)C
Calculated Properties
JChem
Acid pKa
17.584211
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2151937
LogD (pH = 7.4)
3.2151937
Log P
3.2151937
Molar Refractivity
54.6408
Polarizability
21.477253
Polar Surface Area
17.07
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
No Data Available
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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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