Molecule

ID:41989

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O
Molecular Mass
176.25484
Exact Mass
176.12011513
Charge
0
InChI
InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h3-8,10,13H,9H2,1-2H3/b4-3+
InChIKey
BEGXKHKITNIPEP-ONEGZZNKSA-N
Canonic Smiles
OC/C=C/c1ccc(cc1)C(C)C
Isomeric Smiles
c1(ccc(/C=C/CO)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
15.623093
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0608208
LogD (pH = 7.4)
3.0608208
Log P
3.0608208
Molar Refractivity
57.3833
Polarizability
21.791922
Polar Surface Area
20.23
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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