Molecule

ID:60394

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrF₃N₂O
Molecular Mass
244.9972696
Exact Mass
243.94590942
Charge
0
InChI
InChI=1S/C5H4BrF3N2O/c1-2(6)3-10-4(11-12-3)5(7,8)9/h2H,1H3
InChIKey
XVZLXGWSJWBPRB-UHFFFAOYSA-N
Canonic Smiles
CC(c1onc(n1)C(F)(F)F)Br
Isomeric Smiles
c1(nc(on1)C(Br)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7758627
LogD (pH = 7.4)
2.7758627
Log P
2.7758627
Molar Refractivity
38.98
Polarizability
13.992599
Polar Surface Area
38.92
Rotatable Bonds
2
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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