Molecule

ID:6749

General Information
Structure
Molecular Formula
C₂₁H₂₂F₃N₃O₉
Molecular Mass
517.4092896
Exact Mass
517.13081396
Charge
0
InChI
InChI=1S/C21H22F3N3O9/c22-21(23,24)16-12-15(26(28)29)13-17(27(30)31)20(16)25-14-1-2-18-19(11-14)36-10-8-34-6-4-32-3-5-33-7-9-35-18/h1-2,11-13,25H,3-10H2
InChIKey
UKVAAIIDTQAOHN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1Nc1ccc2c(c1)OCCOCCOCCOCCO2)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c12cc(ccc1OCCOCCOCCOCCO2)Nc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.50002
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
4.8431945
LogD (pH = 7.4)
4.843194
Log P
4.8431945
Molar Refractivity
119.2552
Polarizability
43.76982
Polar Surface Area
149.82
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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