Molecule

ID:80894

General Information
Structure
MolImage
Molecular Formula
C₄H₇BrO₃S
Molecular Mass
215.06558
Exact Mass
213.92992708
Charge
0
InChI
InChI=1S/C4H7BrO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2
InChIKey
JUROXLRSVVHUOG-UHFFFAOYSA-N
Canonic Smiles
BrC1CS(=O)(=O)CC1O
Isomeric Smiles
S1(=O)(=O)CC(Br)C(C1)O
Calculated Properties
JChem
Acid pKa
13.417356
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.888701
LogD (pH = 7.4)
-0.88870144
Log P
-0.888701
Molar Refractivity
35.5303
Polarizability
15.300702
Polar Surface Area
54.37
Rotatable Bonds
0
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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