Molecule

ID:111259

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₈O₁₂
Molecular Mass
456.23832
Exact Mass
456.02616774
Charge
0
InChI
InChI=1S/C12H4N7O12.H3N/c13-11-8(18(28)29)3-7(17(26)27)10(12(11)19(30)31)9-5(15(22)23)1-4(14(20)21)2-6(9)16(24)25;/h1-3,7H;1H3/q-1;/p+1
InChIKey
FNQHNKWHKUALED-UHFFFAOYSA-O
Canonic Smiles
[O-][N+](=O)C1C=C([N+](=O)[O-])C(=[N-])C(=C1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]
Isomeric Smiles
[NH4+].[O-][N+](=O)C1C=C(C(=[N-])C(=C1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.010420445
H Acceptors
13
H Donor
0
LogD (pH = 5.5)
-2.014849
LogD (pH = 7.4)
-2.0175917
Log P
-0.40469006
Molar Refractivity
95.0603
Polarizability
32.98113
Polar Surface Area
291.99
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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