Molecule

ID:91029

General Information
Structure
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Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-7(8)9-3/h4-6H,1-3H3
InChIKey
YVOAQDZUARKSRL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C=C/C(C)C
Isomeric Smiles
O(C(=O)/C=C/C(C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0303974
LogD (pH = 7.4)
2.0303974
Log P
2.0303974
Molar Refractivity
36.8836
Polarizability
14.1462145
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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