Molecule
ID:113995
General Information
Molecular Formula
C₈H₅BrN₂
Molecular Mass
209.0427
Exact Mass
207.96361017
Charge
0
InChI
InChI=1S/C8H5BrN2/c9-7-4-10-5-8-6(7)2-1-3-11-8/h1-5H
InChIKey
WNFILKMJRFZJBF-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc2c1cccn2
Isomeric Smiles
c12c(Br)cncc1nccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.662771
LogD (pH = 7.4)
1.6817329
Log P
1.6819807
Molar Refractivity
45.4452
Polarizability
18.763733
Polar Surface Area
25.78
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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