Molecule

ID:46106

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₆N₂O₃
Molecular Mass
332.1991192
Exact Mass
332.05956151
Charge
0
InChI
InChI=1S/C9H9F3N2O.C2HF3O2/c10-9(11,12)6-1-2-8(14-3-6)15-7-4-13-5-7;3-2(4,5)1(6)7/h1-3,7,13H,4-5H2;(H,6,7)
InChIKey
MJOSWEJTWUYZNS-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)OC1CNC1)(F)F.OC(=O)C(F)(F)F
Isomeric Smiles
C(c1cnc(OC2CNC2)cc1)(F)(F)F.O=C(C(F)(F)F)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1980306
LogD (pH = 7.4)
0.4807521
Log P
1.5940468
Molar Refractivity
47.0771
Polarizability
17.68033
Polar Surface Area
34.15
Rotatable Bonds
4
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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