Molecule

ID:78181

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-2-1-6-5-12-9(11)4-7(6)3-8/h1-5H,(H2,11,12)
InChIKey
PQKLBIXLXFRNKT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(nc2)N
Isomeric Smiles
n1cc2ccc(cc2cc1N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3086914
LogD (pH = 7.4)
2.2205331
Log P
2.2793343
Molar Refractivity
52.988
Polarizability
20.75702
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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