Molecule

ID:80233

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrClN₂
Molecular Mass
293.54644
Exact Mass
291.94028788
Charge
0
InChI
InChI=1S/C12H6BrClN2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H
InChIKey
KJKQFLURDRNVJA-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C/C=C(/c1ccc(cc1)Br)\Cl)C#N
Isomeric Smiles
N#CC(=C/C=C(/c1ccc(cc1)Br)\Cl)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6225917
LogD (pH = 7.4)
3.6225917
Log P
3.6225917
Molar Refractivity
69.7504
Polarizability
25.296743
Polar Surface Area
47.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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