Molecule

ID:94686

General Information
Structure
MolImage
Molecular Formula
C₁₇H₈F₆N₂O₈
Molecular Mass
482.2444392
Exact Mass
482.01848455
Charge
0
InChI
InChI=1S/C17H8F6N2O8/c18-16(19,20)15(17(21,22)23,7-1-3-9(13(26)27)11(5-7)24(30)31)8-2-4-10(14(28)29)12(6-8)25(32)33/h1-6H,(H,26,27)(H,28,29)
InChIKey
HTFPTCABXGMXOB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(=O)O)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)[N+](=O)[O-])C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1[N+](=O)[O-])C(c1ccc(c(c1)[N+](=O)[O-])C(=O)O)(C(F)(F)F)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
1.6962152
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-1.8531345
LogD (pH = 7.4)
-2.4712656
Log P
4.5760946
Molar Refractivity
106.3401
Polarizability
33.473564
Polar Surface Area
166.24
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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