Molecule

ID:87629

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO
Molecular Mass
186.00606
Exact Mass
184.94762575
Charge
0
InChI
InChI=1S/C6H4BrNO/c7-5-2-1-3-8-6(5)4-9/h1-4H
InChIKey
DCOPXKMVVJNPSW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncccc1Br
Isomeric Smiles
n1c(c(ccc1)Br)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9112166
LogD (pH = 7.4)
1.9113696
Log P
1.9113715
Molar Refractivity
37.7227
Polarizability
14.266943
Polar Surface Area
29.96
Rotatable Bonds
1
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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