Molecule

ID:61470

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrO₂S
Molecular Mass
283.14108
Exact Mass
281.93501246
Charge
0
InChI
InChI=1S/C11H7BrO2S/c12-9-3-1-7(2-4-9)8-5-10(11(13)14)15-6-8/h1-6H,(H,13,14)
InChIKey
PZHUPHYFDBYWCQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1csc(c1)C(=O)O
Isomeric Smiles
c1(ccc(cc1)c1csc(c1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.3316357
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.806896
LogD (pH = 7.4)
0.5404824
Log P
3.9596882
Molar Refractivity
62.9631
Polarizability
25.053064
Polar Surface Area
37.3
Rotatable Bonds
2
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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