Molecule

ID:79844

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₂N₄O₉
Molecular Mass
464.34138
Exact Mass
464.06042798
Charge
0
InChI
InChI=1S/C21H12N4O9/c1-34-14-4-2-3-11(5-14)6-15-16-7-12(22(26)27)9-18(24(30)31)20(16)21-17(15)8-13(23(28)29)10-19(21)25(32)33/h2-10H,1H3
InChIKey
ZFKYIJCDCBGDEM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)/C=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(=C\c1cccc(c1)OC)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
5.0225306
LogD (pH = 7.4)
5.0225306
Log P
5.0225306
Molar Refractivity
129.9057
Polarizability
43.83545
Polar Surface Area
192.51
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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