Molecule
ID:27424
General Information
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-9H,4H2,1-3H3
InChIKey
WSUFWNZZLUXQOY-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)C(=O)C)C
Isomeric Smiles
c1(C(=O)C)ccc(cc1)C(CC)C
Calculated Properties
JChem
Acid pKa
16.21219
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2204711
LogD (pH = 7.4)
3.2204711
Log P
3.2204711
Molar Refractivity
55.2526
Polarizability
21.376038
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
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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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