Molecule

ID:43837

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrF₃N₃
Molecular Mass
294.0711896
Exact Mass
292.9775439
Charge
0
InChI
InChI=1S/C9H7BrF3N3/c1-4-7(10)6(9(11,12)13)5(3-14)8(15-2)16-4/h1-2H3,(H,15,16)
InChIKey
VNCYUYFAHHYDTD-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(C)c(c(c1C#N)C(F)(F)F)Br
Isomeric Smiles
c1(c(nc(c(c1C(F)(F)F)C#N)NC)C)Br
Calculated Properties
JChem
Acid pKa
19.154743
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.456783
LogD (pH = 7.4)
2.4568753
Log P
2.4568765
Molar Refractivity
58.318
Polarizability
20.420685
Polar Surface Area
48.71
Rotatable Bonds
2
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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