Molecule

ID:95465

General Information
Structure
MolImage
Molecular Formula
C₁₉H₈F₈N₂O₇
Molecular Mass
528.2632456
Exact Mass
528.02037637
Charge
0
InChI
InChI=1S/C19H8F8N2O7/c20-16(21)18(24,25)19(26,27)17(22,23)6-36-15(31)12-5-8(29(34)35)4-11-13(12)9-2-1-7(28(32)33)3-10(9)14(11)30/h1-5,16H,6H2
InChIKey
REGMDDKYONMUGT-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(COC(=O)c1cc(cc2c1c1ccc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])(F)F)(F)F)(F)F)F
Isomeric Smiles
[N+](=O)(c1cc2c(c(c1)C(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)c1ccc(cc1C2=O)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.789541
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
5.5582876
LogD (pH = 7.4)
5.5582876
Log P
5.5582876
Molar Refractivity
100.9508
Polarizability
37.22839
Polar Surface Area
135.01
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
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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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