Molecule

ID:8916

General Information
Structure
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H
InChIKey
SERULNRLZWOYPK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1cncc1
Isomeric Smiles
c1cc(ccc1n1ccnc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0298257
LogD (pH = 7.4)
2.4726143
Log P
2.505163
Molar Refractivity
61.6292
Polarizability
20.134695
Polar Surface Area
17.82
Rotatable Bonds
1
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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