Molecule

ID:77637

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-5-2-3-8-6(5)4-7/h2-3,7H,4H2,1H3
InChIKey
WXEPXQSJJAEGFO-UHFFFAOYSA-N
Canonic Smiles
OCc1occc1C
Isomeric Smiles
o1ccc(c1CO)C
Calculated Properties
JChem
Acid pKa
13.810427
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.7795641
LogD (pH = 7.4)
0.7795639
Log P
0.7795641
Molar Refractivity
30.306
Polarizability
11.428244
Polar Surface Area
33.37
Rotatable Bonds
1
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
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References
Bioactivity
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