Molecule

ID:79943

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₂
Molecular Mass
140.17968
Exact Mass
140.08372962
Charge
0
InChI
InChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)
InChIKey
JESWDXIHOJGWBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC2CC1CC2
Isomeric Smiles
O=C(C1C2CC(C1)CC2)O
Calculated Properties
JChem
Acid pKa
4.642464
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.64283127
LogD (pH = 7.4)
-1.1345532
Log P
1.5559001
Molar Refractivity
36.5399
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
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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