Molecule

ID:97568

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)9-8(16(17)18)7(14-15-9)6-4-2-1-3-5-6/h1-5H,(H,14,15)
InChIKey
FAHRYEXMSLOYOP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([nH]nc1C(F)(F)F)c1ccccc1
Isomeric Smiles
[nH]1nc(c(c1c1ccccc1)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.6444407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0453124
LogD (pH = 7.4)
2.8585603
Log P
3.0483394
Molar Refractivity
57.6855
Polarizability
21.178234
Polar Surface Area
74.5
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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