Molecule

ID:53425

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₂
Molecular Mass
129.15704
Exact Mass
129.0789786
Charge
0
InChI
InChI=1S/C6H11NO2/c1-7(2)5-3-4-6(8)9/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+
InChIKey
ITGIYLMMAABTHC-ONEGZZNKSA-N
Canonic Smiles
CN(C/C=C/C(=O)O)C
Isomeric Smiles
C(=O)(/C=C/CN(C)C)O
Calculated Properties
JChem
Acid pKa
4.7334747
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.4276114
LogD (pH = 7.4)
-2.380049
Log P
-2.3762531
Molar Refractivity
36.4664
Polarizability
13.588985
Polar Surface Area
40.54
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
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References
Bioactivity
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