Molecule

ID:57447

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-6(8)7-4-2-3-5-7/h7H,2-5H2,1H3
InChIKey
LKENTYLPIUIMFG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C1CCCC1
Isomeric Smiles
C1CC(CC1)C(=O)C
Calculated Properties
JChem
Acid pKa
19.477036
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7752134
LogD (pH = 7.4)
1.7752134
Log P
1.7752134
Molar Refractivity
32.796
Polarizability
12.9650955
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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