Molecule

ID:18446

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO
Molecular Mass
186.00606
Exact Mass
184.94762575
Charge
0
InChI
InChI=1S/C6H4BrNO/c7-5-1-2-6(4-9)8-3-5/h1-4H
InChIKey
ZQVLPMNLLKGGIU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cn1)Br
Isomeric Smiles
c1(cnc(cc1)C=O)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9112927
LogD (pH = 7.4)
1.9113705
Log P
1.9113715
Molar Refractivity
37.7227
Polarizability
14.264491
Polar Surface Area
29.96
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
No Data Available
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Molecule Details
References
Bioactivity
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