Molecule

ID:76185

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO₂
Molecular Mass
266.09072
Exact Mass
264.9738405
Charge
0
InChI
InChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
XTBXGZOVSCTNEC-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1onc(c1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)cc(o1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.908429
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5713546
LogD (pH = 7.4)
2.5713532
Log P
2.5713546
Molar Refractivity
60.2812
Polarizability
23.681852
Polar Surface Area
43.1
Rotatable Bonds
3
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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