Molecule

ID:69578

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3/b7-6+
InChIKey
KTMGNAIGXYODKQ-VOTSOKGWSA-N
Canonic Smiles
CCO/C=C(/C(=O)OCC)\C#N
Isomeric Smiles
C(=O)(/C(=C/OCC)/C#N)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9600641
LogD (pH = 7.4)
0.9600641
Log P
0.9600641
Molar Refractivity
43.3402
Polarizability
16.579138
Polar Surface Area
59.32
Rotatable Bonds
5
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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