Molecule

ID:41141

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃NO₄
Molecular Mass
329.2711696
Exact Mass
329.08749259
Charge
0
InChI
InChI=1S/C15H14F3NO4/c1-3-19(4-2)8-5-6-9-10(7-8)23-14(22)11(13(20)21)12(9)15(16,17)18/h5-7H,3-4H2,1-2H3,(H,20,21)
InChIKey
UBLYBLZKNQBUGD-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc2c(c1)oc(=O)c(c2C(F)(F)F)C(=O)O)CC
Isomeric Smiles
o1c(=O)c(c(c2c1cc(cc2)N(CC)CC)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0308757
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7417086
LogD (pH = 7.4)
-0.5522538
Log P
2.0468595
Molar Refractivity
76.7632
Polarizability
27.864868
Polar Surface Area
66.84
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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