Molecule

ID:68197

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrF₃N₂
Molecular Mass
241.0085696
Exact Mass
239.9509948
Charge
0
InChI
InChI=1S/C6H4BrF3N2/c7-3-1-2-4(11)12-5(3)6(8,9)10/h1-2H,(H2,11,12)
InChIKey
DNDAEASRGBLZCN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(n1)C(F)(F)F)Br
Isomeric Smiles
Nc1ccc(c(n1)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5535257
LogD (pH = 7.4)
2.553556
Log P
2.5535564
Molar Refractivity
42.1395
Polarizability
15.121014
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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