Molecule

ID:134673

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₂
Molecular Mass
118.14358968
Exact Mass
118.0904393
Charge
0
InChI
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i5+1,6+1
InChIKey
FUZZWVXGSFPDMH-MPOCSFTDSA-N
Canonic Smiles
CCCC[13CH2][13C](=O)O
Isomeric Smiles
CCCC[13CH2][13C](=O)O
Calculated Properties
JChem
Acid pKa
5.090214
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2586634
LogD (pH = 7.4)
-0.47558397
Log P
1.8108962
Molar Refractivity
31.0736
Polarizability
12.306064
Polar Surface Area
37.3
Rotatable Bonds
4
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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