Molecule

ID:128334

General Information
Structure
MolImage
Molecular Formula
C₃H₃NO₂
Molecular Mass
85.06142
Exact Mass
85.01637834
Charge
0
InChI
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3
InChIKey
OBWFJXLKRAFEDI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C#N
Isomeric Smiles
N#CC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.34009135
LogD (pH = 7.4)
0.34009135
Log P
0.34009135
Molar Refractivity
18.187
Polarizability
6.9984612
Polar Surface Area
50.09
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
References
Bioactivity
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