Molecule
ID:22233
General Information
Molecular Formula
C₅H₃BrO₂S
Molecular Mass
207.04512
Exact Mass
205.90371234
Charge
0
InChI
InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
InChIKey
HJZFPRVFLBBAMU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cs1)Br
Isomeric Smiles
c1(cc(cs1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3222976
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.15078832
LogD (pH = 7.4)
-1.1088192
Log P
2.3124628
Molar Refractivity
37.8269
Polarizability
14.514627
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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