Molecule

ID:53887

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H
InChIKey
KUWAIOZTKMAIPI-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)n1cccn1
Isomeric Smiles
c1ccnn1c1cccc(c1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8277597
LogD (pH = 7.4)
2.8278162
Log P
2.827817
Molar Refractivity
52.0425
Polarizability
20.127483
Polar Surface Area
17.82
Rotatable Bonds
1
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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