Molecule

ID:53720

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c1-11-6-3-2-5(4-9)7(8)10-6/h2-3H,1H3
InChIKey
CGBVKUXNDZFPJQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(n1)Cl)C#N
Isomeric Smiles
n1c(c(C#N)ccc1OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8726777
LogD (pH = 7.4)
1.8726777
Log P
1.8726777
Molar Refractivity
42.2655
Polarizability
15.789155
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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