Molecule

ID:95124

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrF₃N₂
Molecular Mass
255.0351496
Exact Mass
253.96664486
Charge
0
InChI
InChI=1S/C7H6BrF3N2/c8-3-1-4(7(9,10)11)6(13)5(12)2-3/h1-2H,12-13H2
InChIKey
PVHRHJXBSIOEGL-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(N)c(c(c1)C(F)(F)F)N
Isomeric Smiles
FC(c1c(c(cc(c1)Br)N)N)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9615269
LogD (pH = 7.4)
1.9619892
Log P
1.961995
Molar Refractivity
49.0553
Polarizability
17.014397
Polar Surface Area
52.04
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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