Molecule

ID:13699

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂
Molecular Mass
183.00542
Exact Mass
181.94796011
Charge
0
InChI
InChI=1S/C6H3BrN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
InChIKey
XHYGUDGTUJPSNX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)Br
Isomeric Smiles
c1(cnc(cc1)Br)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5859442
LogD (pH = 7.4)
1.5859442
Log P
1.5859442
Molar Refractivity
38.0877
Polarizability
14.208304
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
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References
Bioactivity
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