Molecule

ID:18445

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO
Molecular Mass
186.00606
Exact Mass
184.94762575
Charge
0
InChI
InChI=1S/C6H4BrNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
InChIKey
PVUKGNBRJFTFNJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(nc1)Br
Isomeric Smiles
c1(cnc(cc1)Br)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4423482
LogD (pH = 7.4)
1.4423504
Log P
1.4423504
Molar Refractivity
38.9501
Polarizability
14.30754
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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