Molecule

ID:6564

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrF₃N₂
Molecular Mass
255.0351496
Exact Mass
253.96664486
Charge
0
InChI
InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKey
OVGAPUVMLZWQQF-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1N)Br)C(F)(F)F
Isomeric Smiles
c1c(c(c(cc1C(F)(F)F)Br)N)N
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9612789
LogD (pH = 7.4)
1.961986
Log P
1.961995
Molar Refractivity
49.0553
Polarizability
17.017767
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
No Data Available
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Molecule Details
References
Bioactivity
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