Molecule

ID:80036

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉N₃O₉
Molecular Mass
457.39026
Exact Mass
457.1121292
Charge
0
InChI
InChI=1S/C21H19N3O9/c1-2-3-4-5-6-7-33-21(26)16-10-12(22(27)28)8-14-18(16)19-15(20(14)25)9-13(23(29)30)11-17(19)24(31)32/h8-11H,2-7H2,1H3
InChIKey
OAYMMZINKVZLFN-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCOC(=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)OCCCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
18.442272
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.587613
LogD (pH = 7.4)
5.587613
Log P
5.587613
Molar Refractivity
117.3877
Polarizability
43.81681
Polar Surface Area
180.83
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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