Molecule

ID:75376

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrO₂
Molecular Mass
277.11336
Exact Mass
275.97859153
Charge
0
InChI
InChI=1S/C13H9BrO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
InChIKey
IVIICRNXAGUXLR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)c1ccccc1)O
Isomeric Smiles
O=C(c1cc(ccc1O)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.7278643
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5230074
LogD (pH = 7.4)
3.8066385
Log P
4.547786
Molar Refractivity
66.2372
Polarizability
25.319616
Polar Surface Area
37.3
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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