Molecule

ID:53200

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₂S
Molecular Mass
221.0717
Exact Mass
219.9193624
Charge
0
InChI
InChI=1S/C6H5BrO2S/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
InChIKey
JFFWMBSFXUTFLN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(c(s1)C(=O)O)C
Isomeric Smiles
c1(c(cc(s1)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.15245
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67005056
LogD (pH = 7.4)
-0.46155837
Log P
2.9918802
Molar Refractivity
42.028
Polarizability
16.246351
Polar Surface Area
37.3
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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