Molecule

ID:40737

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClF₃N₂O₂
Molecular Mass
228.5563696
Exact Mass
227.99133972
Charge
0
InChI
InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChIKey
IKGVBNQPAJOSFP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Cl)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1817412
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.653032
LogD (pH = 7.4)
-1.8071655
Log P
1.6414429
Molar Refractivity
52.6252
Polarizability
15.000545
Polar Surface Area
55.12
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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