Molecule

ID:76066

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrClN₂
Molecular Mass
293.54644
Exact Mass
291.94028788
Charge
0
InChI
InChI=1S/C12H6BrClN2/c13-10-3-1-2-8(6-10)11-5-4-9(7-15)12(14)16-11/h1-6H
InChIKey
CHFUVURLZCRTRV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1Cl)c1cccc(c1)Br
Isomeric Smiles
n1c(c(ccc1c1cccc(c1)Br)C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2377195
LogD (pH = 7.4)
4.2377195
Log P
4.2377195
Molar Refractivity
67.8758
Polarizability
26.874313
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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