Molecule

ID:79866

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₄O₁₀
Molecular Mass
394.25
Exact Mass
394.03969254
Charge
0
InChI
InChI=1S/C14H10N4O10/c19-15(20)9-1-3-13(11(7-9)17(23)24)27-5-6-28-14-4-2-10(16(21)22)8-12(14)18(25)26/h1-4,7-8H,5-6H2
InChIKey
SNWSOTPFPQPUQS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OCCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCCOc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.643269
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
3.2195609
LogD (pH = 7.4)
3.2195609
Log P
3.2195609
Molar Refractivity
92.3722
Polarizability
32.909122
Polar Surface Area
201.74
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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