Molecule

ID:89042

General Information
Structure
Molecular Formula
C₈H₈BrClO₂S
Molecular Mass
283.56992
Exact Mass
281.91169018
Charge
0
InChI
InChI=1S/C8H8BrClO2S/c1-5-3-7(9)4-6(2)8(5)13(10,11)12/h3-4H,1-2H3
InChIKey
VTPRHRFUFYYYRR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)cc(c1S(=O)(=O)Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1C)Br)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7151442
LogD (pH = 7.4)
3.7151442
Log P
3.7151442
Molar Refractivity
57.9574
Polarizability
22.869247
Polar Surface Area
34.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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