Molecule

ID:104984

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₂
Molecular Mass
116.15828
Exact Mass
116.08372962
Charge
0
InChI
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
OXQGTIUCKGYOAA-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)CC
Isomeric Smiles
CCC(CC)C(=O)O
Calculated Properties
JChem
Acid pKa
5.0418973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3218074
LogD (pH = 7.4)
-0.4223632
Log P
1.9093138
Molar Refractivity
31.0471
Polarizability
12.306064
Polar Surface Area
37.3
Rotatable Bonds
3
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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