Molecule

ID:14154

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆F₃NO₄
Molecular Mass
331.2870496
Exact Mass
331.10314266
Charge
0
InChI
InChI=1S/C15H16F3NO4/c16-15(17,18)9-3-1-4-10(7-9)19-13(20)8-11(14(21)22)12-5-2-6-23-12/h1,3-4,7,11-12H,2,5-6,8H2,(H,19,20)(H,21,22)
InChIKey
WGAHLUJFRZDFHK-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(C1CCCO1)C(=O)O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
C1(C(CC(=O)Nc2cc(ccc2)C(F)(F)F)C(=O)O)CCCO1
Calculated Properties
JChem
Acid pKa
4.1710677
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9384688
LogD (pH = 7.4)
-0.76835907
Log P
2.2845736
Molar Refractivity
76.0996
Polarizability
28.054068
Polar Surface Area
75.63
Rotatable Bonds
6
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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