Molecule

ID:52112

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3
InChIKey
PJRLUGQMEZZDIY-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C#N
Isomeric Smiles
C(#N)c1ccc(cc1)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0284786
LogD (pH = 7.4)
2.0284786
Log P
2.0284786
Molar Refractivity
42.9914
Polarizability
16.516298
Polar Surface Area
33.02
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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