Molecule

ID:75361

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrO₂S
Molecular Mass
235.09828
Exact Mass
233.93501246
Charge
0
InChI
InChI=1S/C7H7BrO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3
InChIKey
RJWZFHRMQRWEIH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(c(s1)Br)C
Isomeric Smiles
s1c(c(C)cc1C(=O)OC)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.337774
LogD (pH = 7.4)
3.337774
Log P
3.337774
Molar Refractivity
46.7971
Polarizability
18.251684
Polar Surface Area
26.3
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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