Molecule

ID:94168

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrClFN
Molecular Mass
224.4580632
Exact Mass
222.91996703
Charge
0
InChI
InChI=1S/C6H4BrClFN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
InChIKey
LIBGMUMMWYKJSC-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Cl)c(c(c1)Br)N
Isomeric Smiles
Nc1c(cc(cc1Cl)F)Br
Calculated Properties
JChem
Acid pKa
18.8462
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6597905
LogD (pH = 7.4)
2.6598186
Log P
2.6598191
Molar Refractivity
43.4024
Polarizability
16.139166
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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