Molecule

ID:106905

General Information
Structure
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Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h1H,4-5H2,2H3
InChIKey
BGRYSGVIVVUJHH-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)OCC#C
Isomeric Smiles
CCC(=O)OCC#C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.85116726
LogD (pH = 7.4)
0.85116726
Log P
0.85116726
Molar Refractivity
29.6199
Polarizability
11.465133
Polar Surface Area
26.3
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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