Molecule

ID:79895

General Information
Structure
Molecular Formula
C₁₃H₅N₅O₉
Molecular Mass
375.2069
Exact Mass
375.00872677
Charge
0
InChI
InChI=1S/C13H5N5O9/c19-14-13-7-1-5(15(20)21)3-9(17(24)25)11(7)12-8(13)2-6(16(22)23)4-10(12)18(26)27/h1-4,19H
InChIKey
YTLLBOORAOBVSE-UHFFFAOYSA-N
Canonic Smiles
O/N=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
6.888177
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
2.8586566
LogD (pH = 7.4)
2.2535443
Log P
2.875995
Molar Refractivity
88.8322
Polarizability
31.638699
Polar Surface Area
215.87
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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