Molecule

ID:3357

General Information
Structure
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Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKey
HPXRVTGHNJAIIH-UHFFFAOYSA-N
Canonic Smiles
OC1CCCCC1
Isomeric Smiles
OC1CCCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
1.28
LogD (pH = 5.5)
1.28
Log P
1.28
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.41
Polar Surface Area
20.23
Polarizability
11.94
Molar Refractivity
29.28
LOG S
-0.87
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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