Molecule
ID:83498
General Information
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKey
MVDVPOYBSSFMQI-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)c1ccccc1)(C)C
Isomeric Smiles
O=C(c1ccccc1)C(CC)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7749984
LogD (pH = 7.4)
3.7749984
Log P
3.7749984
Molar Refractivity
54.7642
Polarizability
21.457706
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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