Molecule

ID:24239

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrF₃N₂
Molecular Mass
241.0085696
Exact Mass
239.9509948
Charge
0
InChI
InChI=1S/C6H4BrF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)
InChIKey
KBNACDZKKVMULE-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1Br)C(F)(F)F
Isomeric Smiles
c1c(cnc(c1Br)N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1536078
LogD (pH = 7.4)
2.1675255
Log P
2.167706
Molar Refractivity
42.5115
Polarizability
15.121013
Polar Surface Area
38.91
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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