Molecule

ID:8518

General Information
Structure
Molecular Formula
C₅H₃BrO₂S
Molecular Mass
207.04512
Exact Mass
205.90371234
Charge
0
InChI
InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey
COWZPSUDTMGBAT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)Br
Isomeric Smiles
c1(sc(cc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3227
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.31716695
LogD (pH = 7.4)
-0.9427345
Log P
2.4784586
Molar Refractivity
36.9868
Polarizability
14.544178
Polar Surface Area
37.3
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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