Molecule

ID:44815

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H,(H2,11,12)
InChIKey
YWOLBIUYICZCLK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c2c1cccc2)Br
Isomeric Smiles
n1c(c2c(c(c1)Br)cccc2)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0373075
LogD (pH = 7.4)
2.2751732
Log P
2.2793343
Molar Refractivity
52.988
Polarizability
20.767183
Polar Surface Area
38.91
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
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Molecule Details
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References
Bioactivity
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