Molecule

ID:27474

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3
InChIKey
HUQTUHKXMAKTEH-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1)C(C)C
Isomeric Smiles
c1(C(=O)CC)ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
16.803078
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4764383
LogD (pH = 7.4)
3.4764383
Log P
3.4764383
Molar Refractivity
55.2785
Polarizability
21.376028
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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