Molecule

ID:61572

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c1-11-6-2-7(8)10-4-5(6)3-9/h2,4H,1H3
InChIKey
QGEATODEGYRNCA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)ncc1C#N
Isomeric Smiles
c1(c(cc(nc1)Cl)OC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.27822
LogD (pH = 7.4)
1.2782202
Log P
1.2782202
Molar Refractivity
41.952
Polarizability
15.768541
Polar Surface Area
45.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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