Molecule
ID:76061
General Information
Molecular Formula
C₇H₁₁NO₂
Molecular Mass
141.16774
Exact Mass
141.0789786
Charge
0
InChI
InChI=1S/C7H11NO2/c1-3-6(5-8)7(9)10-4-2/h6H,3-4H2,1-2H3
InChIKey
FCISHUHNFYJJDU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C#N)CC
Isomeric Smiles
O=C(C(CC)C#N)OCC
Calculated Properties
JChem
Acid pKa
9.912172
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2170719
LogD (pH = 7.4)
1.2157708
Log P
1.2170886
Molar Refractivity
36.6603
Polarizability
14.263023
Polar Surface Area
50.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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