Molecule

ID:22489

General Information
Structure
MolImage
Molecular Formula
C₅HBrF₃NO₂S
Molecular Mass
276.0311496
Exact Mass
274.88634594
Charge
0
InChI
InChI=1S/C5HBrF3NO2S/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h(H,11,12)
InChIKey
KDDAZSADIUMSBH-UHFFFAOYSA-N
Canonic Smiles
Brc1sc(c(n1)C(F)(F)F)C(=O)O
Isomeric Smiles
s1c(nc(c1C(=O)O)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
3.051031
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33397666
LogD (pH = 7.4)
-0.718385
Log P
2.749827
Molar Refractivity
41.5332
Polarizability
15.681798
Polar Surface Area
50.19
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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