Molecule

ID:88205

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-7-4-3-5-8(10)9(7)11-12(6)2/h3-5H,1-2H3
InChIKey
BEMHWUFIOBSKJT-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1C)cccc2Br
Isomeric Smiles
n1c2c(cccc2c(n1C)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7447312
LogD (pH = 7.4)
2.7447467
Log P
2.744747
Molar Refractivity
63.8121
Polarizability
20.878448
Polar Surface Area
17.82
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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