Molecule

ID:43456

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃N₃O₂
Molecular Mass
257.1687496
Exact Mass
257.04121111
Charge
0
InChI
InChI=1S/C10H6F3N3O2/c11-10(12,13)8-6-7(16(17)18)2-3-9(8)15-5-1-4-14-15/h1-6H
InChIKey
LKDUISACDFMPIB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(F)(F)F)n1cccn1
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)n1nccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8768406
LogD (pH = 7.4)
2.8768964
Log P
2.876897
Molar Refractivity
57.7181
Polarizability
20.567657
Polar Surface Area
63.64
Rotatable Bonds
3
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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