Molecule

ID:58354

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClF₃NO
Molecular Mass
289.6807496
Exact Mass
289.04812632
Charge
0
InChI
InChI=1S/C13H11ClF3NO/c14-8-4-5-12(11(6-8)13(15,16)17)18-9-2-1-3-10(19)7-9/h4-7,18H,1-3H2
InChIKey
YEFXYDRSQIYIFH-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1ccc(cc1C(F)(F)F)Cl
Isomeric Smiles
C1CCC(=CC1=O)Nc1c(cc(cc1)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.694185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5754585
LogD (pH = 7.4)
3.5754585
Log P
3.5754585
Molar Refractivity
70.156
Polarizability
24.66829
Polar Surface Area
29.1
Rotatable Bonds
3
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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