Molecule

ID:41171

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₄NO₃
Molecular Mass
279.1876728
Exact Mass
279.05185603
Charge
0
InChI
InChI=1S/C11H9F4NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
InChIKey
NPQRPZRZZQVZIJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(cc1)F)NC(=O)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)C(CC(=O)O)NC(=O)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
3.7428384
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.19304408
LogD (pH = 7.4)
-2.1475966
Log P
1.9676546
Molar Refractivity
55.656
Polarizability
20.708427
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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