Molecule

ID:101883

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClF₃N₃
Molecular Mass
211.5722096
Exact Mass
211.01240952
Charge
0
InChI
InChI=1S/C6H5ClF3N3/c7-3-1-4(6(8,9)10)5(13-11)12-2-3/h1-2H,11H2,(H,12,13)
InChIKey
OYDFLZYOHRCSAV-UHFFFAOYSA-N
Canonic Smiles
NNc1ncc(cc1C(F)(F)F)Cl
Isomeric Smiles
c1(C(F)(F)F)c(ncc(c1)Cl)NN
Calculated Properties
JChem
Acid pKa
18.064344
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9747545
LogD (pH = 7.4)
2.2191532
Log P
2.2235668
Molar Refractivity
44.6998
Polarizability
15.330177
Polar Surface Area
50.94
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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