Molecule

ID:92089

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₂
Molecular Mass
116.15828
Exact Mass
116.08372962
Charge
0
InChI
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+
InChIKey
PFURGBBHAOXLIO-OLQVQODUSA-N
Canonic Smiles
O[C@@H]1CCCC[C@@H]1O
Isomeric Smiles
O[C@@H]1[C@@H](CCCC1)O
Calculated Properties
JChem
Acid pKa
13.909715
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.20578985
LogD (pH = 7.4)
0.20578972
Log P
0.20578985
Molar Refractivity
30.637
Polarizability
12.306064
Polar Surface Area
40.46
Rotatable Bonds
0
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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