Molecule

ID:82364

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3
InChIKey
JFEPMKWVPYPLOO-UHFFFAOYSA-N
Canonic Smiles
BrCc1nc2c(n1C)cccc2
Isomeric Smiles
n1c(n(c2c1cccc2)C)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2147887
LogD (pH = 7.4)
2.327422
Log P
2.329084
Molar Refractivity
52.0426
Polarizability
20.849867
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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