Molecule
ID:34676
General Information
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-8H,4-5H2,1-3H3
InChIKey
ZDQVLVGNNCOQLW-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1cc(C)ccc1C
Isomeric Smiles
c1(C(=O)CCC)c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
17.459791
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7028406
LogD (pH = 7.4)
3.7028406
Log P
3.7028406
Molar Refractivity
55.7711
Polarizability
21.29806
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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