Molecule

ID:43447

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₂
Molecular Mass
113.11458
Exact Mass
113.04767847
Charge
0
InChI
InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)
InChIKey
DZDVNAVPCCNJRK-UHFFFAOYSA-N
Canonic Smiles
N#CC(C(=O)O)(C)C
Isomeric Smiles
CC(C(=O)O)(C)C#N
Calculated Properties
JChem
Acid pKa
2.62833
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9601009
LogD (pH = 7.4)
-2.6794639
Log P
0.8258322
Molar Refractivity
27.0426
Polarizability
10.380033
Polar Surface Area
61.09
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
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References
Bioactivity
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