Molecule

ID:53032

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrN
Molecular Mass
208.05464
Exact Mass
206.9683612
Charge
0
InChI
InChI=1S/C9H6BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H
InChIKey
KABRXLINDSPGDF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cncc2
Isomeric Smiles
c1ncc2c(c1)ccc(c2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.487526
LogD (pH = 7.4)
2.5134594
Log P
2.5138028
Molar Refractivity
47.9741
Polarizability
19.603968
Polar Surface Area
12.89
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
No Data Available
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Molecule Details
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References
Bioactivity
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