Molecule

ID:82165

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₂N₄O₈
Molecular Mass
460.35268
Exact Mass
460.06551336
Charge
0
InChI
InChI=1S/C22H12N4O8/c27-23(28)14-9-17-16(8-4-7-13-5-2-1-3-6-13)18-10-15(24(29)30)12-20(26(33)34)22(18)21(17)19(11-14)25(31)32/h1-12H
InChIKey
PNFWAZAOTJQFFQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2/C(=C/C=C/c3ccccc3)/c3c(c2c(c1)[N+](=O)[O-])c(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\C=C\c1ccccc1)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.7074175
LogD (pH = 7.4)
5.7074175
Log P
5.7074175
Molar Refractivity
133.7611
Polarizability
44.69603
Polar Surface Area
183.28
Rotatable Bonds
6
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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