Molecule

ID:70556

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₂
Molecular Mass
138.1638
Exact Mass
138.06807956
Charge
0
InChI
InChI=1S/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)
InChIKey
FYGUSUBEMUKACF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC2CC1C=C2
Isomeric Smiles
C12C(CC(C=C1)C2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5561824
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.2044758
LogD (pH = 7.4)
-1.569031
Log P
1.1939784
Molar Refractivity
37.6565
Polarizability
14.291222
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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