Molecule

ID:94544

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)13(12-3)4(2)14/h1-2H3
InChIKey
MWNGKCVYWMWLNB-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Cl)C(F)(F)F)C(=O)C
Isomeric Smiles
n1c(C)c(c(n1C(=O)C)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
19.013203
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1305033
LogD (pH = 7.4)
1.1305034
Log P
1.1305034
Molar Refractivity
44.2632
Polarizability
16.136267
Polar Surface Area
34.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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