Molecule

ID:64854

General Information
Structure
MolImage
Molecular Formula
C₆H₂BrClN₂
Molecular Mass
217.45048
Exact Mass
215.90898775
Charge
0
InChI
InChI=1S/C6H2BrClN2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
InChIKey
SIYPZKHSXDFDRA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ncc(cc1Cl)Br
Isomeric Smiles
c1(cnc(c(c1)Cl)C#N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3703172
LogD (pH = 7.4)
2.3703172
Log P
2.3703172
Molar Refractivity
41.6783
Polarizability
16.18934
Polar Surface Area
36.68
Rotatable Bonds
0
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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