Molecule

ID:40313

General Information
Structure
Molecular Formula
C₉H₉F₃N₂O₂
Molecular Mass
234.1751696
Exact Mass
234.0616122
Charge
0
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)6-2-1-3-7(4-6)16-5-8(13)14-15/h1-4,15H,5H2,(H2,13,14)
InChIKey
SKUBUDPNDFNCOV-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/COc1cccc(c1)C(F)(F)F)\N
Isomeric Smiles
C(=N\O)(/COc1cc(ccc1)C(F)(F)F)\N
Calculated Properties
JChem
Acid pKa
8.361406
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3890301
LogD (pH = 7.4)
1.3770312
Log P
1.4311101
Molar Refractivity
50.3455
Polarizability
18.571692
Polar Surface Area
67.84
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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