Molecule

ID:80316

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₂
Molecular Mass
140.17968
Exact Mass
140.08372962
Charge
0
InChI
InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)
InChIKey
LKXGYGYFPTZHLC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CCC(C2)CC1
Isomeric Smiles
O=C(C12CC(CC1)CC2)O
Calculated Properties
JChem
Acid pKa
4.5977535
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.87242585
LogD (pH = 7.4)
-0.90343696
Log P
1.8248954
Molar Refractivity
36.4923
Polarizability
14.538126
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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