Molecule

ID:7904

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₂
Molecular Mass
116.15828
Exact Mass
116.08372962
Charge
0
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
IGIDLTISMCAULB-UHFFFAOYSA-N
Canonic Smiles
CC(CC)CC(=O)O
Isomeric Smiles
OC(=O)CC(C)CC
Calculated Properties
JChem
LogD (pH = 7.4)
-0.64
LogD (pH = 5.5)
1.10
Log P
1.65
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
5.09
Polar Surface Area
37.30
Polarizability
12.94
Molar Refractivity
31.02
LOG S
-1.34
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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