Molecule

ID:88115

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,(H2,11,12)
InChIKey
KEYPUSCLNYKXET-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Br)c2c(n1)cccc2
Isomeric Smiles
n1c2c(c(cc1N)Br)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5420437
LogD (pH = 7.4)
2.6633875
Log P
2.6651847
Molar Refractivity
52.616
Polarizability
20.766356
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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