Molecule

ID:60092

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-2-10-6(9)7(5-8)3-4-7/h2-4H2,1H3
InChIKey
FDZLCIITHLSEQK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CC1)C#N
Isomeric Smiles
C1CC1(C#N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.86480826
LogD (pH = 7.4)
0.86480826
Log P
0.86480826
Molar Refractivity
34.7581
Polarizability
13.552193
Polar Surface Area
50.09
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
References
Bioactivity
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