Molecule

ID:127191

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂N₅O₆
Molecular Mass
394.31778
Exact Mass
394.07875813
Charge
0
InChI
InChI=1S/C18H12N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H
InChIKey
HHEAADYXPMHMCT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1[N]N(c1ccccc1)c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1ccc(cc1)N(c1ccccc1)[N]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.837699
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.2395
LogD (pH = 7.4)
5.2395
Log P
5.2395
Molar Refractivity
113.2135
Polarizability
37.179214
Polar Surface Area
141.89
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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