Molecule
ID:88197
General Information
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-3-4-8(10)7-5-12(2)11-9(6)7/h3-5H,1-2H3
InChIKey
YPDXDWNYMHERND-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1)c(Br)ccc2C
Isomeric Smiles
n1c2c(ccc(c2cn1C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0585895
LogD (pH = 7.4)
3.0586069
Log P
3.0586069
Molar Refractivity
63.7036
Polarizability
20.876015
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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