Molecule

ID:95421

General Information
Structure
Molecular Formula
C₉H₉BrF₃NO₂S
Molecular Mass
332.1374696
Exact Mass
330.94894619
Charge
0
InChI
InChI=1S/C9H9BrF3NO2S/c10-4-5-14-17(15,16)8-3-1-2-7(6-8)9(11,12)13/h1-3,6,14H,4-5H2
InChIKey
ULTDKFSWCLFKTC-UHFFFAOYSA-N
Canonic Smiles
BrCCNS(=O)(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)C(F)(F)F)NCCBr
Calculated Properties
JChem
Acid pKa
9.990898
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5307739
LogD (pH = 7.4)
2.5298007
Log P
2.5307863
Molar Refractivity
61.4131
Polarizability
23.629808
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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