Molecule

ID:66249

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₃S
Molecular Mass
237.0711
Exact Mass
235.91427702
Charge
0
InChI
InChI=1S/C6H5BrO3S/c7-4-2-1-3(11-4)5(8)6(9)10/h1-2,6,9-10H
InChIKey
HURJBJVXFHMXNU-UHFFFAOYSA-N
Canonic Smiles
OC(C(=O)c1ccc(s1)Br)O
Isomeric Smiles
C(=O)(C(O)O)c1ccc(s1)Br
Calculated Properties
JChem
Acid pKa
10.372263
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2725297
LogD (pH = 7.4)
1.2720734
Log P
1.2725356
Molar Refractivity
43.034
Polarizability
17.210892
Polar Surface Area
57.53
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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