Molecule
ID:97564
General Information
Molecular Formula
C₁₃H₆F₉N₃O₂
Molecular Mass
407.1912688
Exact Mass
407.03163043
Charge
0
InChI
InChI=1S/C13H6F9N3O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-8(25(26)27)7(23-24-9)6-4-2-1-3-5-6/h1-5H,(H,23,24)
InChIKey
CYLFCRGWOGMIRY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([nH]nc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
Isomeric Smiles
[nH]1c(c(c(n1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
7.756793
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.147928
LogD (pH = 7.4)
4.9966245
Log P
5.1502676
Molar Refractivity
71.6895
Polarizability
26.257977
Polar Surface Area
74.5
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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