Molecule

ID:117015

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₅
Molecular Mass
229.1619496
Exact Mass
229.05752988
Charge
0
InChI
InChI=1S/C8H6F3N5/c9-4-1-2-5(8(11)7(4)10)16-6(3-12)13-14-15-16/h1-2H,3,12H2
InChIKey
ZSGSKYZLAHYZBI-UHFFFAOYSA-N
Canonic Smiles
NCc1nnnn1c1ccc(c(c1F)F)F
Isomeric Smiles
n1(c2c(c(c(cc2)F)F)F)c(nnn1)CN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5066661
LogD (pH = 7.4)
0.16119274
Log P
0.63771087
Molar Refractivity
51.4425
Polarizability
18.3482
Polar Surface Area
69.62
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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