Molecule

ID:98360

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃NO₂S
Molecular Mass
304.0843096
Exact Mass
302.91764607
Charge
0
InChI
InChI=1S/C7H5BrF3NO2S/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
InChIKey
QEYFUGSQLUIFQY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1S(=O)(=O)N)C(F)(F)F
Isomeric Smiles
Brc1c(cc(cc1)C(F)(F)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.017575
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.225761
LogD (pH = 7.4)
2.216719
Log P
2.2258778
Molar Refractivity
51.8124
Polarizability
20.201159
Polar Surface Area
60.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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