Molecule

ID:42575

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrClOS
Molecular Mass
239.51736
Exact Mass
237.88547543
Charge
0
InChI
InChI=1S/C6H4BrClOS/c7-3-5(9)6-4(8)1-2-10-6/h1-2H,3H2
InChIKey
HGGWBQPMDLULMR-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1sccc1Cl
Isomeric Smiles
c1(c(ccs1)Cl)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.921656
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7706585
LogD (pH = 7.4)
2.7706583
Log P
2.7706585
Molar Refractivity
45.8922
Polarizability
17.649944
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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