Molecule

ID:79843

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₆N₄O₉
Molecular Mass
492.39454
Exact Mass
492.09172811
Charge
0
InChI
InChI=1S/C23H16N4O9/c1-2-7-36-16-5-3-13(4-6-16)8-17-18-9-14(24(28)29)11-20(26(32)33)22(18)23-19(17)10-15(25(30)31)12-21(23)27(34)35/h3-6,8-12H,2,7H2,1H3
InChIKey
FKZISEFBYFWMSK-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)/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\c1ccc(cc1)OCCC)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
5.9018607
LogD (pH = 7.4)
5.9018607
Log P
5.9018607
Molar Refractivity
139.1783
Polarizability
47.489124
Polar Surface Area
192.51
Rotatable Bonds
8
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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