Molecule

ID:43150

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃KNO₃
Molecular Mass
259.2237096
Exact Mass
258.98585937
Charge
0
InChI
InChI=1S/C8H6F3NO3.K/c1-15-7(14)5(4-12)2-3-6(13)8(9,10)11;/h2-3,13H,1H3;/q;+1/p-1/b5-2+,6-3-;
InChIKey
IXRHCURKWVAHME-VLNBYUBWSA-M
Canonic Smiles
N#C/C(=C\C=C(\C(F)(F)F)/[O-])/C(=O)OC.[K+]
Isomeric Smiles
C(=C\C=C(\C(F)(F)F)/[O-])(/C(=O)OC)\C#N.[K+]
Calculated Properties
JChem
Acid pKa
-0.14826173
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.1947134
LogD (pH = 7.4)
-2.1979618
Log P
1.3314642
Molar Refractivity
56.4813
Polarizability
15.664553
Polar Surface Area
73.15
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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