Molecule

ID:22194

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrO₂
Molecular Mass
239.06538
Exact Mass
237.96294146
Charge
0
InChI
InChI=1S/C10H7BrO2/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10/h1-5H,6H2
InChIKey
NVRNCBWTEDOAQA-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc2c(o1)cccc2
Isomeric Smiles
c1ccc2c(c1)cc(o2)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.643882
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.332857
LogD (pH = 7.4)
2.3328567
Log P
2.332857
Molar Refractivity
52.9161
Polarizability
21.11348
Polar Surface Area
30.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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