Molecule

ID:50506

General Information
Structure
MolImage
Molecular Formula
C₆H₃Br₂NO₂
Molecular Mass
280.90152
Exact Mass
278.85305234
Charge
0
InChI
InChI=1S/C6H3Br2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
InChIKey
JOASPXJXGMCEOX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1Br)Br
Isomeric Smiles
c1(c(ccc(n1)Br)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.615159
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4809732
LogD (pH = 7.4)
-0.97598386
Log P
2.3617055
Molar Refractivity
48.0873
Polarizability
18.101942
Polar Surface Area
50.19
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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