Molecule

ID:79805

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁N₃O₉
Molecular Mass
471.41684
Exact Mass
471.12777927
Charge
0
InChI
InChI=1S/C22H21N3O9/c1-2-3-4-5-6-7-8-34-22(27)17-11-13(23(28)29)9-15-19(17)20-16(21(15)26)10-14(24(30)31)12-18(20)25(32)33/h9-12H,2-8H2,1H3
InChIKey
LIODJDZCWYLWSB-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)OCCCCCCCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.442272
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
6.0321817
LogD (pH = 7.4)
6.0321817
Log P
6.0321817
Molar Refractivity
121.9887
Polarizability
45.643383
Polar Surface Area
180.83
Rotatable Bonds
12
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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