Molecule

ID:27166

General Information
Structure
MolImage
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(15)14-13/h1-4H,5,13H2,(H,14,15)
InChIKey
CVXTVRVYODCHAX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(OCC(=O)NN)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
10.644628
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0665462
LogD (pH = 7.4)
1.0672629
Log P
1.067988
Molar Refractivity
50.8858
Polarizability
18.640923
Polar Surface Area
64.35
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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