Molecule

ID:35543

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-2-12-9-6-4-3-5-8(9)10-7-11/h3-6H,2H2,1H3
InChIKey
BUIQXUQLYZPMLS-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1N=C=O
Isomeric Smiles
C(=Nc1c(OCC)cccc1)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.081938
LogD (pH = 7.4)
2.0819383
Log P
2.0819383
Molar Refractivity
46.3418
Polarizability
17.001581
Polar Surface Area
38.66
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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