Molecule

ID:75936

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrO₃
Molecular Mass
190.97952
Exact Mass
189.92655596
Charge
0
InChI
InChI=1S/C5H3BrO3/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
InChIKey
UJNWWTUUYCCIFL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccoc1Br
Isomeric Smiles
o1c(c(cc1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
4.2084074
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.070549436
LogD (pH = 7.4)
-1.7875359
Log P
1.2401824
Molar Refractivity
33.2324
Polarizability
12.844127
Polar Surface Area
50.44
Rotatable Bonds
1
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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