Molecule

ID:67174

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-9-8(11)7-4-2-1-3-6(7)5-12-9/h1-5H,11H2
InChIKey
DERRKDMURMTHHF-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc2c(c1N)cccc2
Isomeric Smiles
c1nc(c(c2ccccc12)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8902936
LogD (pH = 7.4)
1.8903975
Log P
1.8903989
Molar Refractivity
53.5167
Polarizability
20.821365
Polar Surface Area
38.91
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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