Molecule

ID:40352

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrClOS
Molecular Mass
239.51736
Exact Mass
237.88547543
Charge
0
InChI
InChI=1S/C6H4BrClOS/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2
InChIKey
YIKFQMAUWNYCHK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(s1)C(=O)CBr
Isomeric Smiles
c1(sc(cc1)Cl)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.279259
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9366543
LogD (pH = 7.4)
2.9366543
Log P
2.9366543
Molar Refractivity
45.0521
Polarizability
17.679071
Polar Surface Area
17.07
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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