Molecule

ID:68860

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrOS
Molecular Mass
205.0723
Exact Mass
203.92444778
Charge
0
InChI
InChI=1S/C6H5BrOS/c1-4(8)5-2-6(7)9-3-5/h2-3H,1H3
InChIKey
BEDKDDPMXRCHPJ-UHFFFAOYSA-N
Canonic Smiles
Brc1scc(c1)C(=O)C
Isomeric Smiles
C(=O)(C)c1csc(c1)Br
Calculated Properties
JChem
Acid pKa
15.484187
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.246084
LogD (pH = 7.4)
2.246084
Log P
2.246084
Molar Refractivity
40.3493
Polarizability
15.743695
Polar Surface Area
17.07
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
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Molecule Details
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References
Bioactivity
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