Molecule

ID:92184

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrO₃S
Molecular Mass
249.0818
Exact Mass
247.91427702
Charge
0
InChI
InChI=1S/C7H5BrO3S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h3H,1-2H2
InChIKey
YEKBJVHBVICUOZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1sc(c2c1OCCO2)Br
Isomeric Smiles
s1c(c2c(c1C=O)OCCO2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0465107
LogD (pH = 7.4)
2.0465107
Log P
2.0465107
Molar Refractivity
47.272
Polarizability
18.40845
Polar Surface Area
35.53
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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