Molecule

ID:114015

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h2-5H,1H3
InChIKey
PYGUNFREGFFNIU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2ncccc2nc1Br
Isomeric Smiles
n1c(c(cc2c1cccn2)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7866745
LogD (pH = 7.4)
2.7867732
Log P
2.7867744
Molar Refractivity
50.9566
Polarizability
20.566444
Polar Surface Area
25.78
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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