Molecule

ID:94012

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃NO₂S
Molecular Mass
304.0843096
Exact Mass
302.91764607
Charge
0
InChI
InChI=1S/C7H5BrF3NO2S/c8-6-4(7(9,10)11)2-1-3-5(6)15(12,13)14/h1-3H,(H2,12,13,14)
InChIKey
GRFQCVDQEXIKGG-UHFFFAOYSA-N
Canonic Smiles
Brc1c(cccc1S(=O)(=O)N)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1c(c(ccc1)C(F)(F)F)Br)N
Calculated Properties
JChem
Acid pKa
9.013108
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2257597
LogD (pH = 7.4)
2.2166255
Log P
2.2258778
Molar Refractivity
51.8124
Polarizability
20.20251
Polar Surface Area
60.16
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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