Molecule

ID:53880

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrF₃N₂
Molecular Mass
228.9978696
Exact Mass
227.9509948
Charge
0
InChI
InChI=1S/C5H4BrF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
InChIKey
PDSOUBXNWWZCNB-UHFFFAOYSA-N
Canonic Smiles
Brc1c(C)[nH]nc1C(F)(F)F
Isomeric Smiles
[nH]1c(c(c(n1)C(F)(F)F)Br)C
Calculated Properties
JChem
Acid pKa
9.295581
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9752142
LogD (pH = 7.4)
1.9700471
Log P
1.9754022
Molar Refractivity
37.8109
Polarizability
13.604486
Polar Surface Area
28.68
Rotatable Bonds
1
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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