Molecule

ID:59179

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-2-6-4-3-5-7(6)8/h6H,2-5H2,1H3
InChIKey
PPTKUTYPOKHBTL-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCC1=O
Isomeric Smiles
C1C(=O)C(CC1)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0311806
LogD (pH = 7.4)
2.0311806
Log P
2.0311806
Molar Refractivity
32.8219
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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