Molecule

ID:125219

General Information
Structure
MolImage
Molecular Formula
C₆N₁₂O₁₈
Molecular Mass
528.1338
Exact Mass
527.94535122
Charge
0
InChI
InChI=1S/C6N12O18/c19-10(20)4(11(21)22,12(23)24)1-7-2(5(13(25)26,14(27)28)15(29)30)9-3(8-1)6(16(31)32,17(33)34)18(35)36
InChIKey
MTNISTQLDNOGTM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)C(c1nc(nc(n1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
O=[N+]([O-])C(c1nc(nc(n1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
21
H Donor
0
LogD (pH = 5.5)
3.3321981
LogD (pH = 7.4)
3.3321981
Log P
3.3321981
Molar Refractivity
91.0278
Polarizability
32.972248
Polar Surface Area
451.05
Rotatable Bonds
12
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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