Molecule

ID:80037

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀N₄O₈
Molecular Mass
456.4055
Exact Mass
456.12811362
Charge
0
InChI
InChI=1S/C21H20N4O8/c1-2-3-4-5-6-7-22-21(27)16-10-12(23(28)29)8-14-18(16)19-15(20(14)26)9-13(24(30)31)11-17(19)25(32)33/h8-11H,2-7H2,1H3,(H,22,27)
InChIKey
CHGNRDXPUOZYIZ-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCNC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)NCCCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
13.788795
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
4.658452
LogD (pH = 7.4)
4.658452
Log P
4.6584525
Molar Refractivity
119.3375
Polarizability
44.05515
Polar Surface Area
183.63
Rotatable Bonds
10
Lipinski's Rule of Five
true
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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