Molecule

ID:95464

General Information
Structure
MolImage
Molecular Formula
C₂₂H₇F₉N₄O₆
Molecular Mass
594.2998088
Exact Mass
594.02218794
Charge
0
InChI
InChI=1S/C22H7F9N4O6/c23-19(24,20(25,26)21(27,28)22(29,30)31)8-41-18(36)15-5-11(35(39)40)4-14-16(9(6-32)7-33)13-3-10(34(37)38)1-2-12(13)17(14)15/h1-5H,8H2
InChIKey
RJTYMHYWNHPNSS-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(cc(c2c2c1cc(cc2)[N+](=O)[O-])C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])C#N
Isomeric Smiles
[N+](=O)(c1cc2c(c(c1)C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
6.220208
LogD (pH = 7.4)
6.220208
Log P
6.220208
Molar Refractivity
125.8525
Polarizability
41.898376
Polar Surface Area
165.52
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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