Molecule

ID:69312

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrO₂S
Molecular Mass
221.0717
Exact Mass
219.9193624
Charge
0
InChI
InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
InChIKey
QLWUHAQCKDHUNL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(s1)Br
Isomeric Smiles
c1(ccc(s1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8243527
LogD (pH = 7.4)
2.8243527
Log P
2.8243527
Molar Refractivity
41.7559
Polarizability
16.536806
Polar Surface Area
26.3
Rotatable Bonds
2
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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