Molecule

ID:53454

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₂
Molecular Mass
140.17968
Exact Mass
140.08372962
Charge
0
InChI
InChI=1S/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h7H,1-5H2,(H,9,10)
InChIKey
DENSHBNKGSMOIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(=C)CC1
Isomeric Smiles
C(=O)(C1CCC(=C)CC1)O
Calculated Properties
JChem
Acid pKa
4.813439
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0623175
LogD (pH = 7.4)
-0.71125066
Log P
1.8295298
Molar Refractivity
38.172
Polarizability
15.010765
Polar Surface Area
37.3
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
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Molecule Details
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References
Bioactivity
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