Molecule

ID:59427

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)7-1-2-8(9(5-7)16(17)18)15-4-3-14-6-15/h1-6H
InChIKey
JSZWGVPOLFJCQQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1n1cncc1)C(F)(F)F
Isomeric Smiles
c1([N+](=O)[O-])c(n2cncc2)ccc(C(F)(F)F)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.462748
LogD (pH = 7.4)
2.0607958
Log P
2.0973
Molar Refractivity
67.3048
Polarizability
20.579216
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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