Molecule

ID:43109

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrO₃S
Molecular Mass
249.0818
Exact Mass
247.91427702
Charge
0
InChI
InChI=1S/C7H5BrO3S/c1-11-7(10)5-2-4(8)6(3-9)12-5/h2-3H,1H3
InChIKey
ICGKCURLFHIUDC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(c(s1)C=O)Br
Isomeric Smiles
c1(sc(c(c1)Br)C=O)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5032985
LogD (pH = 7.4)
2.5032985
Log P
2.5032985
Molar Refractivity
48.9641
Polarizability
18.50102
Polar Surface Area
43.37
Rotatable Bonds
3
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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