Molecule

ID:68026

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂
Molecular Mass
209.0427
Exact Mass
207.96361017
Charge
0
InChI
InChI=1S/C8H5BrN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
InChIKey
WJYKTNSYMVJDBR-UHFFFAOYSA-N
Canonic Smiles
Brc1ncnc2c1cccc2
Isomeric Smiles
n1cnc(c2ccccc12)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3993332
LogD (pH = 7.4)
2.399337
Log P
2.3993373
Molar Refractivity
47.2655
Polarizability
18.821938
Polar Surface Area
25.78
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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