Molecule

ID:79892

General Information
Structure
MolImage
Molecular Formula
C₂₀H₉ClN₄O₈
Molecular Mass
468.76046
Exact Mass
468.01089095
Charge
0
InChI
InChI=1S/C20H9ClN4O8/c21-16-4-2-1-3-10(16)5-13-14-6-11(22(26)27)8-17(24(30)31)19(14)20-15(13)7-12(23(28)29)9-18(20)25(32)33/h1-9H
InChIKey
NTKRQRUYXJMTOM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1/C/2=C/c1c(cccc1)Cl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.7842464
LogD (pH = 7.4)
5.7842464
Log P
5.7842464
Molar Refractivity
128.2473
Polarizability
43.2239
Polar Surface Area
183.28
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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