Molecule
ID:88200
General Information
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-3-9-7(4-8(6)10)5-12(2)11-9/h3-5H,1-2H3
InChIKey
YXQQOUJQUKPYGU-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1)cc(c(c2)C)Br
Isomeric Smiles
n1c2cc(c(cc2cn1C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.058569
LogD (pH = 7.4)
3.0586064
Log P
3.0586069
Molar Refractivity
63.7036
Polarizability
20.871471
Polar Surface Area
17.82
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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