Molecule

ID:79841

General Information
Structure
Molecular Formula
C₂₀H₁₀N₄O₈
Molecular Mass
434.3154
Exact Mass
434.0498633
Charge
0
InChI
InChI=1S/C20H10N4O8/c25-21(26)12-7-15-14(6-11-4-2-1-3-5-11)16-8-13(22(27)28)10-18(24(31)32)20(16)19(15)17(9-12)23(29)30/h1-10H
InChIKey
PTLJHQKGVXRBRF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2/C(=C/c3ccccc3)/c3c(c2c(c1)[N+](=O)[O-])c(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1ccccc1)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.1802015
LogD (pH = 7.4)
5.1802015
Log P
5.1802015
Molar Refractivity
123.4425
Polarizability
41.28514
Polar Surface Area
183.28
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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