Molecule

ID:63087

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂
Molecular Mass
183.00542
Exact Mass
181.94796011
Charge
0
InChI
InChI=1S/C6H3BrN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
InChIKey
CZXDCTUSFIKLIJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ncc1)C#N
Isomeric Smiles
N#Cc1nccc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7662715
LogD (pH = 7.4)
1.7662725
Log P
1.7662725
Molar Refractivity
36.8735
Polarizability
14.161257
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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