Molecule

ID:16014

General Information
Structure
Molecular Formula
C₆H₄BrF₂N
Molecular Mass
208.0034664
Exact Mass
206.94951757
Charge
0
InChI
InChI=1S/C6H4BrF2N/c7-3-1-4(8)5(9)2-6(3)10/h1-2H,10H2
InChIKey
BUTIDJREEDINSI-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(F)c(cc1N)F
Isomeric Smiles
c1(c(cc(c(c1)N)Br)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.198403
LogD (pH = 7.4)
2.1984754
Log P
2.1984763
Molar Refractivity
38.814
Polarizability
14.049504
Polar Surface Area
26.02
Rotatable Bonds
0
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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