Molecule

ID:125168

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₂
Molecular Mass
113.11458
Exact Mass
113.04767847
Charge
0
InChI
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)
InChIKey
DWAKNKKXGALPNW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC=N1
Isomeric Smiles
O=C(O)C1N=CCC1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.44
LogD (pH = 5.5)
-1.83
Log P
-0.23
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.96
Polar Surface Area
49.66
Polarizability
10.72
Molar Refractivity
27.40
LOG S
-0.18
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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