Molecule

ID:117812

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClF₃NO₂
Molecular Mass
267.6321696
Exact Mass
267.02739087
Charge
0
InChI
InChI=1S/C10H9ClF3NO2/c11-5-9(16)15-6-7-3-1-2-4-8(7)17-10(12,13)14/h1-4H,5-6H2,(H,15,16)
InChIKey
VIRVJTVEHSCLSW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1ccccc1OC(F)(F)F
Isomeric Smiles
C(Oc1c(CNC(=O)CCl)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
10.995895
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.886315
LogD (pH = 7.4)
2.8862188
Log P
2.8863163
Molar Refractivity
51.7987
Polarizability
20.971684
Polar Surface Area
38.33
Rotatable Bonds
5
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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