Molecule

ID:84882

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3
InChIKey
IYMKNYVCXUEFJE-UHFFFAOYSA-N
Canonic Smiles
CC(/C=C/C(=O)C)C
Isomeric Smiles
O=C(/C=C/C(C)C)C
Calculated Properties
JChem
Acid pKa
19.841595
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9807956
LogD (pH = 7.4)
1.9807956
Log P
1.9807956
Molar Refractivity
35.6656
Polarizability
13.459945
Polar Surface Area
17.07
Rotatable Bonds
2
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
No Data Available
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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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