Molecule

ID:40888

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClF₃N₂O
Molecular Mass
226.5835496
Exact Mass
226.01207516
Charge
0
InChI
InChI=1S/C7H6ClF3N2O/c1-3(14)4-5(7(9,10)11)12-13(2)6(4)8/h1-2H3
InChIKey
BPSZCXREHPDTAJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Cl)C(=O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.199322
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5415075
LogD (pH = 7.4)
1.5415075
Log P
1.5415075
Molar Refractivity
55.7718
Polarizability
16.140285
Polar Surface Area
34.89
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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