Molecule

ID:6571

General Information
Structure
Molecular Formula
C₆H₄BrF₂N
Molecular Mass
208.0034664
Exact Mass
206.94951757
Charge
0
InChI
InChI=1S/C6H4BrF2N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
InChIKey
XOYHFIQPPOJMFK-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(F)c(cc1F)Br
Isomeric Smiles
c1(c(cc(c(c1)N)F)Br)F
Calculated Properties
JChem
Acid pKa
17.4834
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1984665
LogD (pH = 7.4)
2.1984763
Log P
2.1984763
Molar Refractivity
38.814
Polarizability
14.054748
Polar Surface Area
26.02
Rotatable Bonds
0
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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