Molecule

ID:11772

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₂
Molecular Mass
220.1485896
Exact Mass
220.04596213
Charge
0
InChI
InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
InChIKey
COHKFOZYLCDVRK-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1)OC(F)(F)F)\N
Isomeric Smiles
c1c(ccc(c1)/C(=N/O)/N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
8.647716
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1648557
LogD (pH = 7.4)
2.289482
Log P
2.321644
Molar Refractivity
42.1505
Polarizability
16.792315
Polar Surface Area
67.84
Rotatable Bonds
3
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
References
Bioactivity
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