Molecule

ID:54348

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClF₃N₂O
Molecular Mass
228.5994296
Exact Mass
228.02772523
Charge
0
InChI
InChI=1S/C7H7F3N2O.ClH/c8-7(9,10)13-6-4-2-1-3-5(6)12-11;/h1-4,12H,11H2;1H
InChIKey
HKJKYLCWAFIGNL-UHFFFAOYSA-N
Canonic Smiles
NNc1ccccc1OC(F)(F)F.Cl
Isomeric Smiles
c1ccc(c(c1)OC(F)(F)F)NN.Cl
Calculated Properties
JChem
Acid pKa
17.70116
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7180634
LogD (pH = 7.4)
2.7949264
Log P
2.796
Molar Refractivity
38.835
Polarizability
14.880725
Polar Surface Area
47.28
Rotatable Bonds
3
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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