Molecule

ID:119529

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₂
Molecular Mass
194.27012
Exact Mass
194.13067982
Charge
0
InChI
InChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3
InChIKey
JNVHVDDAOGRVDT-UHFFFAOYSA-N
Canonic Smiles
C#CC(OC(=O)C)(CCC=C(C)C)C
Isomeric Smiles
C(#C)C(OC(=O)C)(CCC=C(C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5854511
LogD (pH = 7.4)
2.5854511
Log P
2.5854511
Molar Refractivity
57.7756
Polarizability
22.256973
Polar Surface Area
26.3
Rotatable Bonds
5
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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