Molecule

ID:128333

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3
InChIKey
MWCLLHOVUTZFKS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=C)C#N
Isomeric Smiles
N#CC(=C)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7240333
LogD (pH = 7.4)
0.7240333
Log P
0.7240333
Molar Refractivity
27.1141
Polarizability
10.362659
Polar Surface Area
50.09
Rotatable Bonds
2
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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