Molecule

ID:39670

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₂N₂
Molecular Mass
249.09544
Exact Mass
247.99080356
Charge
0
InChI
InChI=1S/C12H6Cl2N2/c13-10-4-1-8(2-5-10)11-6-3-9(7-15)12(14)16-11/h1-6H
InChIKey
XFWLUBBMHXSZTG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1Cl)c1ccc(cc1)Cl
Isomeric Smiles
n1c(c(ccc1c1ccc(cc1)Cl)C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.073012
LogD (pH = 7.4)
4.073012
Log P
4.073012
Molar Refractivity
65.0578
Polarizability
26.017977
Polar Surface Area
36.68
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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