Molecule

ID:125112

General Information
Structure
MolImage
Molecular Formula
C₆N₁₂O₆
Molecular Mass
336.141
Exact Mass
336.00637578
Charge
0
InChI
InChI=1S/C6N12O6/c7-13-10-1-4(16(19)20)2(11-14-8)6(18(23)24)3(12-15-9)5(1)17(21)22
InChIKey
LIPDUIOSIFXENT-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1c([N+](=O)[O-])c(N=[N+]=[N-])c(c(c1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-]
Isomeric Smiles
c1(c(c(c(c(c1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]
Calculated Properties
JChem
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
2.7121701
LogD (pH = 7.4)
2.7121701
Log P
3.0543072
Molar Refractivity
78.8949
Polarizability
23.66734
Polar Surface Area
225.75
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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