Molecule

ID:53890

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO₃
Molecular Mass
282.09012
Exact Mass
280.96875512
Charge
0
InChI
InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)10(16-13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKey
GFLKZFOUAHOGJF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1onc(c1C(=O)O)C
Isomeric Smiles
o1nc(c(c1c1ccc(cc1)Br)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9159431
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8715915
LogD (pH = 7.4)
-0.74298346
Log P
2.4627235
Molar Refractivity
61.9842
Polarizability
24.216578
Polar Surface Area
63.33
Rotatable Bonds
2
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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