Molecule

ID:54028

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-4-11-8(10)7(5-9)6(2)3/h4H2,1-3H3
InChIKey
PZMDAADKKAXROL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=C(C)C)C#N
Isomeric Smiles
C(=C(C(=O)OCC)C#N)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7108375
LogD (pH = 7.4)
1.7108375
Log P
1.7108375
Molar Refractivity
41.8182
Polarizability
15.847053
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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