Molecule

ID:79695

General Information
Structure
MolImage
Molecular Formula
C₁₄H₅N₃O₉
Molecular Mass
359.2042
Exact Mass
359.00257876
Charge
0
InChI
InChI=1S/C14H5N3O9/c18-13-7-1-5(15(21)22)3-9(14(19)20)11(7)12-8(13)2-6(16(23)24)4-10(12)17(25)26/h1-4H,(H,19,20)
InChIKey
BTESUSTVACWDHR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc2c1c1c(C2=O)cc(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C(=O)O)[N+](=O)[O-])C2=O)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
3.001443
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
0.12285294
LogD (pH = 7.4)
-0.89030653
Log P
2.5841138
Molar Refractivity
84.942
Polarizability
30.850367
Polar Surface Area
191.83
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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