Molecule

ID:98221

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrFN₂
Molecular Mass
205.0276432
Exact Mass
203.96983842
Charge
0
InChI
InChI=1S/C6H6BrFN2/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,9-10H2
InChIKey
OZKZRRLKJAXHQA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(N)c(c(c1)F)N
Isomeric Smiles
Fc1c(c(cc(c1)Br)N)N
Calculated Properties
JChem
Acid pKa
18.682413
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.22642
LogD (pH = 7.4)
1.2268431
Log P
1.2268485
Molar Refractivity
43.298
Polarizability
15.305533
Polar Surface Area
52.04
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
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Molecule Details
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References
Bioactivity
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