Molecule

ID:95731

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₃
Molecular Mass
236.1479896
Exact Mass
236.04087675
Charge
0
InChI
InChI=1S/C8H7F3N2O3/c1-2-16-6(14)4-3-12-7(15)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,15)
InChIKey
NDYMZBLTCALOTK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(=O)[nH]c1C(F)(F)F
Isomeric Smiles
[nH]1c(c(C(=O)OCC)cnc1=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.0106483
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37545615
LogD (pH = 7.4)
-0.350255
Log P
0.47723296
Molar Refractivity
47.1914
Polarizability
16.98924
Polar Surface Area
67.76
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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