Molecule

ID:79387

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrCl₂NO₂S
Molecular Mass
333.02962
Exact Mass
330.88361686
Charge
0
InChI
InChI=1S/C8H8BrCl2NO2S/c9-3-4-12-15(13,14)8-2-1-6(10)5-7(8)11/h1-2,5,12H,3-4H2
InChIKey
RTIMDXHOCULYOW-UHFFFAOYSA-N
Canonic Smiles
BrCCNS(=O)(=O)c1ccc(cc1Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1)Cl)Cl)NCCBr
Calculated Properties
JChem
Acid pKa
8.547322
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8606822
LogD (pH = 7.4)
2.8346572
Log P
2.861027
Molar Refractivity
65.049
Polarizability
26.100794
Polar Surface Area
46.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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