Molecule

ID:93181

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClF₃N₂O
Molecular Mass
226.5835496
Exact Mass
226.01207516
Charge
0
InChI
InChI=1S/C7H6ClF3N2O/c1-3-5(8)6(7(9,10)11)12-13(3)4(2)14/h1-2H3
InChIKey
NERAROFZQWLXHC-UHFFFAOYSA-N
Canonic Smiles
Clc1c(C)n(nc1C(F)(F)F)C(=O)C
Isomeric Smiles
n1(C(=O)C)c(c(Cl)c(n1)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
19.110678
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6645437
LogD (pH = 7.4)
1.6645437
Log P
1.6645437
Molar Refractivity
44.5719
Polarizability
16.13549
Polar Surface Area
34.89
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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