Molecule

ID:83486

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO₂
Molecular Mass
227.05468
Exact Mass
225.96294146
Charge
0
InChI
InChI=1S/C9H7BrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKey
UPZBDEYHZXRSBQ-UHFFFAOYSA-N
Canonic Smiles
Br/C(=C\C(=O)O)/c1ccccc1
Isomeric Smiles
O=C(/C=C(/c1ccccc1)\Br)O
Calculated Properties
JChem
Acid pKa
3.391979
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3596153
LogD (pH = 7.4)
-0.95007175
Log P
2.4548573
Molar Refractivity
50.5941
Polarizability
18.960724
Polar Surface Area
37.3
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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