Molecule

ID:79806

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₀N₆O₁₀
Molecular Mass
494.3276
Exact Mass
494.04584055
Charge
0
InChI
InChI=1S/C20H10N6O10/c27-19-13-5-9(23(29)30)1-3-12(13)18-14(19)6-11(25(33)34)7-15(18)20(28)22-21-16-4-2-10(24(31)32)8-17(16)26(35)36/h1-8,21H,(H,22,28)
InChIKey
WOPGZCXUGQQZCP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c2c(c1)C(=O)c1c2ccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1NNC(=O)c1cc(cc2c1c1c(cc(cc1)[N+](=O)[O-])C2=O)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
10.568358
H Acceptors
11
H Donor
2
LogD (pH = 5.5)
4.469355
LogD (pH = 7.4)
4.4690785
Log P
4.4693584
Molar Refractivity
123.7695
Polarizability
43.94382
Polar Surface Area
241.48
Rotatable Bonds
7
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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