Molecule

ID:100240

General Information
Structure
Molecular Formula
C₉H₆BrF₃OS
Molecular Mass
299.1075496
Exact Mass
297.92748247
Charge
0
InChI
InChI=1S/C9H6BrF3OS/c10-5-7(14)6-3-1-2-4-8(6)15-9(11,12)13/h1-4H,5H2
InChIKey
IMGNRCUHRINMSE-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccccc1SC(F)(F)F
Isomeric Smiles
O=C(c1c(cccc1)SC(F)(F)F)CBr
Calculated Properties
JChem
Acid pKa
15.000825
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.222459
LogD (pH = 7.4)
4.222459
Log P
4.222459
Molar Refractivity
57.183
Polarizability
21.335983
Polar Surface Area
17.07
Rotatable Bonds
4
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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