Molecule

ID:58201

General Information
Structure
Molecular Formula
C₅H₅BrF₂N₂
Molecular Mass
211.0074064
Exact Mass
209.96041661
Charge
0
InChI
InChI=1S/C5H5BrF2N2/c1-3-4(6)2-10(9-3)5(7)8/h2,5H,1H3
InChIKey
CRXSLMHZTLIPNE-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(nc1C)C(F)F
Isomeric Smiles
n1(cc(c(n1)C)Br)C(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.227933
LogD (pH = 7.4)
2.2279863
Log P
2.2279868
Molar Refractivity
47.1846
Polarizability
13.577941
Polar Surface Area
17.82
Rotatable Bonds
1
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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