Molecule

ID:96266

General Information
Structure
MolImage
Molecular Formula
C₁₅H₆F₁₆N₂O₅
Molecular Mass
598.1929912
Exact Mass
598.00212282
Charge
0
InChI
InChI=1S/C15H6F16N2O5/c16-8(17)10(20,21)12(24,25)14(28,29)15(30,31)13(26,27)11(22,23)9(18,19)4-38-7-2-1-5(32(34)35)3-6(7)33(36)37/h1-3,8H,4H2
InChIKey
NABWSENIPBYGOH-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(C(COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)[N+](=O)[O-])OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
19.550652
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
7.0663776
LogD (pH = 7.4)
7.0663776
Log P
7.0663776
Molar Refractivity
84.407
Polarizability
31.132536
Polar Surface Area
100.87
Rotatable Bonds
12
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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