Molecule

ID:99692

General Information
Structure
MolImage
Molecular Formula
C₅H₈F₃NO₂
Molecular Mass
171.1177296
Exact Mass
171.05071316
Charge
0
InChI
InChI=1S/C5H8F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,2,9H2,1H3
InChIKey
IWNHSPZURKMJSI-UHFFFAOYSA-N
Canonic Smiles
NCC(C(F)(F)F)C(=O)OC
Isomeric Smiles
O=C(OC)C(CN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.503645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.7687094
LogD (pH = 7.4)
-1.4741554
Log P
0.1428446
Molar Refractivity
30.9789
Polarizability
11.941235
Polar Surface Area
52.32
Rotatable Bonds
4
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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