Molecule

ID:88202

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-8-4-3-7(10)5-9(8)11-12(6)2/h3-5H,1-2H3
InChIKey
OAYUNSJKNKZYHT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nn(c2C)C
Isomeric Smiles
n1c2cc(ccc2c(n1C)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.744706
LogD (pH = 7.4)
2.7447464
Log P
2.744747
Molar Refractivity
63.8121
Polarizability
20.869936
Polar Surface Area
17.82
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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