Molecule

ID:95457

General Information
Structure
MolImage
Molecular Formula
C₁₉H₆F₉N₃O₉
Molecular Mass
591.2512688
Exact Mass
590.99603277
Charge
0
InChI
InChI=1S/C19H6F9N3O9/c20-16(21,17(22,23)18(24,25)19(26,27)28)5-40-15(33)10-3-6(29(34)35)1-8-12(10)13-9(14(8)32)2-7(30(36)37)4-11(13)31(38)39/h1-4H,5H2
InChIKey
WWFIKWYKKMDAQB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.442137
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.9870324
LogD (pH = 7.4)
5.9870324
Log P
5.9870324
Molar Refractivity
109.1652
Polarizability
39.434658
Polar Surface Area
180.83
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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