Molecule
ID:69037
General Information
Molecular Formula
C₅H₇NO₂
Molecular Mass
113.11458
Exact Mass
113.04767847
Charge
0
InChI
InChI=1S/C5H7NO2/c1-3-4(2)6-8-5(3)7/h3H,1-2H3
InChIKey
UYYXCVRLRKSYAA-UHFFFAOYSA-N
Canonic Smiles
O=C1ON=C(C1C)C
Isomeric Smiles
O1N=C(C(C1=O)C)C
Calculated Properties
JChem
Acid pKa
8.782745
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.91675246
LogD (pH = 7.4)
0.8996952
Log P
0.917213
Molar Refractivity
27.4429
Polarizability
10.759441
Polar Surface Area
38.66
Rotatable Bonds
0
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
No Data Available
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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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