Molecule

ID:79694

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆N₄O₈
Molecular Mass
346.20874
Exact Mass
346.01856317
Charge
0
InChI
InChI=1S/C13H6N4O8/c18-14(19)8-2-6-1-7-3-9(15(20)21)5-11(17(24)25)13(7)12(6)10(4-8)16(22)23/h2-5H,1H2
InChIKey
BFIMWJCWLWGDOF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc2c1c1c(C2)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C2)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
11.486975
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.4989557
LogD (pH = 7.4)
3.4989207
Log P
3.4989562
Molar Refractivity
84.1722
Polarizability
30.052246
Polar Surface Area
183.28
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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