Molecule

ID:12291

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrClO₂S
Molecular Mass
283.56992
Exact Mass
281.91169018
Charge
0
InChI
InChI=1S/C8H8BrClO2S/c1-13(11,12)7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
InChIKey
FQVJALWTFNYNBL-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1(c(cc(cc1)S(=O)(=O)C)Cl)CBr
Calculated Properties
JChem
Acid pKa
19.68227
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1903365
LogD (pH = 7.4)
2.1903365
Log P
2.1903365
Molar Refractivity
57.7168
Polarizability
22.908499
Polar Surface Area
34.14
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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