Molecule

ID:83485

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₃
Molecular Mass
257.08066
Exact Mass
255.97350615
Charge
0
InChI
InChI=1S/C10H9BrO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)
InChIKey
SCORPPWNYVTKPE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C(/C(=O)O)\Br
Isomeric Smiles
O=C(/C(=C/c1ccc(cc1)OC)/Br)O
Calculated Properties
JChem
Acid pKa
2.8841248
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.034852456
LogD (pH = 7.4)
-0.9547595
Log P
2.5320752
Molar Refractivity
57.1324
Polarizability
21.529085
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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