Molecule

ID:110201

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₂
Molecular Mass
116.15828
Exact Mass
116.08372962
Charge
0
InChI
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
InChIKey
XKYICAQFSCFURC-UHFFFAOYSA-N
Canonic Smiles
O=COCCC(C)C
Isomeric Smiles
CC(C)CCOC=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.48
LogD (pH = 5.5)
1.48
Log P
1.48
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.82
Polar Surface Area
26.30
Polarizability
13.09
Molar Refractivity
31.34
LOG S
-1.11
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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