Molecule

ID:6594

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)6(10)5(9)2-3/h1-2H,10H2
InChIKey
BFQSQUAVMNHOEF-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(F)c(c(c1)F)N
Isomeric Smiles
Nc1c(F)cc(cc1F)Br
Calculated Properties
JChem
Acid pKa
14.551702
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1984735
LogD (pH = 7.4)
2.1984763
Log P
2.1984763
Molar Refractivity
38.814
Polarizability
14.049332
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation