Molecule

ID:79692

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₂N₄O₉
Molecular Mass
534.47428
Exact Mass
534.1386783
Charge
0
InChI
InChI=1S/C26H22N4O9/c1-2-3-4-5-10-39-19-8-6-16(7-9-19)11-20-21-12-17(27(31)32)14-23(29(35)36)25(21)26-22(20)13-18(28(33)34)15-24(26)30(37)38/h6-9,11-15H,2-5,10H2,1H3
InChIKey
FPYFDRLVJKETIJ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccc(cc1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])/C/2=C\c1ccc(cc1)OCCCCCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
7.2355666
LogD (pH = 7.4)
7.2355666
Log P
7.2355666
Molar Refractivity
152.9813
Polarizability
52.979507
Polar Surface Area
192.51
Rotatable Bonds
11
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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