Molecule

ID:69382

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₂
Molecular Mass
115.13046
Exact Mass
115.06332853
Charge
0
InChI
InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3-
InChIKey
XKORCTIIRYKLLG-ARJAWSKDSA-N
Canonic Smiles
COC(=O)/C=C(\N)/C
Isomeric Smiles
C(=O)(/C=C(/C)\N)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.24307932
LogD (pH = 7.4)
-0.24307932
Log P
-0.24307932
Molar Refractivity
31.5148
Polarizability
11.62605
Polar Surface Area
52.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
19.936947
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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