Molecule

ID:31037

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₂
Molecular Mass
189.0067
Exact Mass
187.9472914
Charge
0
InChI
InChI=1S/C6H5BrO2/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKey
UIALGUXSAGHRLD-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccco1
Isomeric Smiles
c1(C(=O)CBr)occc1
Calculated Properties
JChem
Acid pKa
13.772171
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.313979
LogD (pH = 7.4)
1.3139789
Log P
1.313979
Molar Refractivity
36.5884
Polarizability
13.883115
Polar Surface Area
30.21
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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