Molecule

ID:83376

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₄O₈
Molecular Mass
348.22462
Exact Mass
348.03421324
Charge
0
InChI
InChI=1S/C13H8N4O8/c18-14(19)10-3-1-8(12(6-10)16(22)23)5-9-2-4-11(15(20)21)7-13(9)17(24)25/h1-4,6-7H,5H2
InChIKey
MTDLIOADHKERAQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.8249767
LogD (pH = 7.4)
3.8249767
Log P
3.8249767
Molar Refractivity
85.094
Polarizability
29.508572
Polar Surface Area
183.28
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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