Molecule

ID:94674

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆F₃NO₄
Molecular Mass
367.3191496
Exact Mass
367.10314266
Charge
0
InChI
InChI=1S/C18H16F3NO4/c19-18(20,21)17(15(23)24,11-13-7-3-1-4-8-13)22-16(25)26-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,22,25)(H,23,24)
InChIKey
PXBSQCFFRSRVMW-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(F)(F)F)(C(=O)O)Cc1ccccc1)OCc1ccccc1
Isomeric Smiles
N(C(=O)OCc1ccccc1)C(Cc1ccccc1)(C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8569434
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6240568
LogD (pH = 7.4)
1.0357221
Log P
4.2712803
Molar Refractivity
86.2111
Polarizability
32.73117
Polar Surface Area
75.63
Rotatable Bonds
8
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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