Molecule

ID:85658

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₂
Molecular Mass
113.11458
Exact Mass
113.04767847
Charge
0
InChI
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
InChIKey
ZIUSEGSNTOUIPT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC#N
Isomeric Smiles
N#CCC(=O)OCC
Calculated Properties
JChem
Acid pKa
8.98093
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.22939037
LogD (pH = 7.4)
0.21830069
Log P
0.22953361
Molar Refractivity
27.4848
Polarizability
10.614262
Polar Surface Area
50.09
Rotatable Bonds
3
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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