Molecule

ID:127690

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₁₂O₁₂
Molecular Mass
438.18504
Exact Mass
438.02281369
Charge
0
InChI
InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H
InChIKey
NDYLCHGXSQOGMS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)N1C2N(C3C1N([N+](=O)[O-])C1N(C2N([N+](=O)[O-])C1N3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)N1C2C3N(C4C(N3[N+](=O)[O-])N(C(C1N4[N+](=O)[O-])N2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
18
H Donor
0
LogD (pH = 5.5)
-0.18311638
LogD (pH = 7.4)
-0.18311638
Log P
-0.18311638
Molar Refractivity
81.5154
Polarizability
28.59866
Polar Surface Area
294.36
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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