Molecule

ID:128861

General Information
Structure
MolImage
Molecular Formula
C₆H₂N₆O₁₀
Molecular Mass
318.11428
Exact Mass
317.98324029
Charge
0
InChI
InChI=1S/C6H2N6O10/c7-1-2(8(13)14)4(10(17)18)6(12(21)22)5(11(19)20)3(1)9(15)16/h7H2
InChIKey
XJYDCCKHUXCATF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([N+](=O)[O-])c([N+](=O)[O-])c(c(c1N)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
9.647896
H Acceptors
11
H Donor
1
LogD (pH = 5.5)
2.1442118
LogD (pH = 7.4)
2.1419399
Log P
2.1442409
Molar Refractivity
67.3819
Polarizability
21.91811
Polar Surface Area
255.12
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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