Molecule

ID:94684

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀F₆N₄O₆
Molecular Mass
480.2749192
Exact Mass
480.05045338
Charge
0
InChI
InChI=1S/C17H10F6N4O6/c18-16(19,20)15(17(21,22)23,7-1-3-9(13(24)28)11(5-7)26(30)31)8-2-4-10(14(25)29)12(6-8)27(32)33/h1-6H,(H2,24,28)(H2,25,29)
InChIKey
KXRNAADRWFLSAN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(=O)N)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)[N+](=O)[O-])C(=O)N
Isomeric Smiles
FC(F)(F)C(c1ccc(c(c1)[N+](=O)[O-])C(=O)N)(c1ccc(c(c1)[N+](=O)[O-])C(=O)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.52184
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.9622095
LogD (pH = 7.4)
2.9622386
Log P
2.9622092
Molar Refractivity
109.9845
Polarizability
34.30981
Polar Surface Area
177.82
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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