Molecule

ID:11985

General Information
Structure
MolImage
Molecular Formula
C₅H₅F₃N₄
Molecular Mass
178.1152096
Exact Mass
178.04663084
Charge
0
InChI
InChI=1S/C5H5F3N4/c6-5(7,8)3-1-2-10-4(11-3)12-9/h1-2H,9H2,(H,10,11,12)
InChIKey
XQCAINVUBSAUBJ-UHFFFAOYSA-N
Canonic Smiles
NNc1nccc(n1)C(F)(F)F
Isomeric Smiles
c1c(nc(nc1)NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.090435
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3083481
LogD (pH = 7.4)
1.3746
Log P
1.3838629
Molar Refractivity
37.9767
Polarizability
12.574992
Polar Surface Area
63.83
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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