Molecule

ID:44167

General Information
Structure
Molecular Formula
C₈H₄ClF₃N₂
Molecular Mass
220.5789696
Exact Mass
220.00151048
Charge
0
InChI
InChI=1S/C8H4ClF3N2/c1-4-2-6(8(10,11)12)5(3-13)7(9)14-4/h2H,1H3
InChIKey
LNJOJFNFYGSCCR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(cc1C(F)(F)F)C
Isomeric Smiles
c1c(nc(c(c1C(F)(F)F)C#N)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.44511
LogD (pH = 7.4)
2.44511
Log P
2.44511
Molar Refractivity
46.054
Polarizability
16.375418
Polar Surface Area
36.68
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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