Molecule

ID:44338

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO
Molecular Mass
223.5796096
Exact Mass
223.00117613
Charge
0
InChI
InChI=1S/C8H5ClF3NO/c9-7(13-14)5-3-1-2-4-6(5)8(10,11)12/h1-4,14H/b13-7-
InChIKey
QKICFEIYQLMRAK-QPEQYQDCSA-N
Canonic Smiles
O/N=C(/c1ccccc1C(F)(F)F)\Cl
Isomeric Smiles
c1(ccccc1/C(=N/O)/Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.399155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6994102
LogD (pH = 7.4)
1.1989715
Log P
3.0514867
Molar Refractivity
46.9681
Polarizability
16.799946
Polar Surface Area
32.59
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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