Molecule
ID:80385
General Information
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKey
PFDVPCSDZXZDMF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(c1ccccc1)(C)C
Isomeric Smiles
O=C(CC(c1ccccc1)(C)C)C
Calculated Properties
JChem
Acid pKa
19.52458
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9722545
LogD (pH = 7.4)
2.9722545
Log P
2.9722545
Molar Refractivity
54.5414
Polarizability
21.477926
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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