Molecule

ID:44895

General Information
Structure
MolImage
Molecular Formula
C₆H₂BrClN₂
Molecular Mass
217.45048
Exact Mass
215.90898775
Charge
0
InChI
InChI=1S/C6H2BrClN2/c7-5-2-1-4(3-9)6(8)10-5/h1-2H
InChIKey
DIEHMQUALZXXSE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Br)ccc1C#N
Isomeric Smiles
c1c(nc(c(c1)C#N)Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.410166
LogD (pH = 7.4)
2.410166
Log P
2.410166
Molar Refractivity
43.9538
Polarizability
16.274185
Polar Surface Area
36.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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