Molecule

ID:90483

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c1-11-7-5(3-9)2-6(8)4-10-7/h2,4H,1H3
InChIKey
RCRPIZDGOGUMSB-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1C#N)Cl
Isomeric Smiles
n1c(c(cc(c1)Cl)C#N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6525005
LogD (pH = 7.4)
1.6525005
Log P
1.6525005
Molar Refractivity
41.2042
Polarizability
15.722599
Polar Surface Area
45.91
Rotatable Bonds
1
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
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References
Bioactivity
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