Molecule

ID:100742

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrFN₂
Molecular Mass
205.0276432
Exact Mass
203.96983842
Charge
0
InChI
InChI=1S/C6H6BrFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
InChIKey
NDXWAQNAHFBGML-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Br)c(cc1N)F
Isomeric Smiles
Nc1cc(c(cc1N)F)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2254785
LogD (pH = 7.4)
1.2268312
Log P
1.2268485
Molar Refractivity
43.298
Polarizability
15.310761
Polar Surface Area
52.04
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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