Molecule

ID:43251

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-5-1-4(3-9)2-8-6(5)10/h1-3H,(H,8,10)
InChIKey
DEJDGSPQIRGGME-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c(=O)c(c1)Br
Isomeric Smiles
c1(=O)c(cc(c[nH]1)C=O)Br
Calculated Properties
JChem
Acid pKa
9.573539
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.11876064
LogD (pH = 7.4)
0.11622247
Log P
0.118793115
Molar Refractivity
40.7284
Polarizability
14.839164
Polar Surface Area
46.17
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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