Molecule

ID:99511

General Information
Structure
MolImage
Molecular Formula
C₄H₄F₃NO
Molecular Mass
139.0758696
Exact Mass
139.02449841
Charge
0
InChI
InChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3
InChIKey
XDCMNDCKYSQKAX-UHFFFAOYSA-N
Canonic Smiles
N#CC(C(F)(F)F)(O)C
Isomeric Smiles
FC(F)(F)C(O)(C#N)C
Calculated Properties
JChem
Acid pKa
8.822742
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6169672
LogD (pH = 7.4)
0.6010848
Log P
0.6171735
Molar Refractivity
23.2339
Polarizability
8.426933
Polar Surface Area
44.02
Rotatable Bonds
1
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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