Molecule

ID:90508

General Information
Structure
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-3-4-12-9-2-1-6(11)5-7(8)9/h1-5H,11H2
InChIKey
IPBLCYPXZCWACR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(Br)ccn2
Isomeric Smiles
n1ccc(c2cc(ccc12)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0555394
LogD (pH = 7.4)
2.0705323
Log P
2.070727
Molar Refractivity
52.3025
Polarizability
20.767876
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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