Molecule

ID:79899

General Information
Structure
MolImage
Molecular Formula
C₂₀H₉N₅O₁₁
Molecular Mass
495.31236
Exact Mass
495.02985613
Charge
0
InChI
InChI=1S/C20H9N5O11/c26-18-2-1-10(21(27)28)3-9(18)4-13-14-5-11(22(29)30)7-16(24(33)34)19(14)20-15(13)6-12(23(31)32)8-17(20)25(35)36/h1-8,26H
InChIKey
QGPCKPZYOUWFEZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1/C/2=C\c1c(ccc(c1)[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
6.820123
H Acceptors
11
H Donor
1
LogD (pH = 5.5)
4.7964797
LogD (pH = 7.4)
4.14768
Log P
4.816621
Molar Refractivity
132.7481
Polarizability
43.967457
Polar Surface Area
249.33
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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