Molecule

ID:79804

General Information
Structure
Molecular Formula
C₂₀H₁₇N₃O₉
Molecular Mass
443.36368
Exact Mass
443.09647914
Charge
0
InChI
InChI=1S/C20H17N3O9/c1-2-3-4-5-6-32-20(25)15-9-11(21(26)27)7-13-17(15)18-14(19(13)24)8-12(22(28)29)10-16(18)23(30)31/h7-10H,2-6H2,1H3
InChIKey
GPFNVXACSOQIPP-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOC(=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)OCCCCCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.442272
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.1430445
LogD (pH = 7.4)
5.1430445
Log P
5.1430445
Molar Refractivity
112.7867
Polarizability
41.99166
Polar Surface Area
180.83
Rotatable Bonds
10
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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