Molecule

ID:97759

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃O₂S
Molecular Mass
303.0962496
Exact Mass
301.92239709
Charge
0
InChI
InChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3
InChIKey
DJWJDMOGILQESS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(F)(F)F)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1)Br)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
19.612265
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4601555
LogD (pH = 7.4)
2.4601555
Log P
2.4601555
Molar Refractivity
53.6581
Polarizability
20.775625
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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