Molecule

ID:72442

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁ClF₃NO
Molecular Mass
313.7021496
Exact Mass
313.04812632
Charge
0
InChI
InChI=1S/C15H11ClF3NO/c16-13(10-6-2-1-3-7-10)14(21)20-12-9-5-4-8-11(12)15(17,18)19/h1-9,13H,(H,20,21)
InChIKey
UEDAIPPZGAKNTK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Cl)Nc1ccccc1C(F)(F)F
Isomeric Smiles
C(c1c(NC(=O)C(c2ccccc2)Cl)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
12.0406275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5625777
LogD (pH = 7.4)
4.5625687
Log P
4.5625777
Molar Refractivity
76.0058
Polarizability
27.732834
Polar Surface Area
29.1
Rotatable Bonds
4
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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