Molecule

ID:71049

General Information
Structure
Molecular Formula
C₁₃H₈F₆N₂O₂
Molecular Mass
338.2052392
Exact Mass
338.04899683
Charge
0
InChI
InChI=1S/C13H8F6N2O2/c1-2-23-11(22)8-4-3-6-7(12(14,15)16)5-9(13(17,18)19)21-10(6)20-8/h3-5H,2H2,1H3
InChIKey
SOGQRHUEDKQABR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cc(c2c(n1)nc(cc2)C(=O)OCC)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9259152
LogD (pH = 7.4)
3.9259152
Log P
3.9259152
Molar Refractivity
67.3725
Polarizability
24.39534
Polar Surface Area
52.08
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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