Molecule

ID:77286

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3
InChIKey
FCJJZKCJURDYNF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C#CC
Isomeric Smiles
O=C(OCC)C#CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7544352
LogD (pH = 7.4)
1.7544352
Log P
1.7544352
Molar Refractivity
30.8025
Polarizability
11.465133
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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