Molecule

ID:91909

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrO₃S
Molecular Mass
251.09768
Exact Mass
249.92992708
Charge
0
InChI
InChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3
InChIKey
AAUKODCGPDBXCN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1OC)Br
Isomeric Smiles
s1cc(c(c1C(=O)OC)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5006855
LogD (pH = 7.4)
2.5006855
Log P
2.5006855
Molar Refractivity
49.0592
Polarizability
19.07177
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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