Molecule

ID:6478

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₆N₂O₃
Molecular Mass
332.1991192
Exact Mass
332.05956151
Charge
0
InChI
InChI=1S/C11H10F6N2O3/c12-10(13,14)4-21-6-1-2-8(22-5-11(15,16)17)7(3-6)9(20)19-18/h1-3H,4-5,18H2,(H,19,20)
InChIKey
WJYCMPVGQTYGSQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Isomeric Smiles
c1c(ccc(c1C(=O)NN)OCC(F)(F)F)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
13.135789
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1215348
LogD (pH = 7.4)
2.1222506
Log P
2.1222603
Molar Refractivity
63.4471
Polarizability
22.691212
Polar Surface Area
73.58
Rotatable Bonds
7
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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