Molecule

ID:107917

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈N₄O₆
Molecular Mass
434.40152
Exact Mass
434.12263432
Charge
0
InChI
InChI=1S/C22H18N4O6/c1-31-21-11-17(25(27)28)7-9-19(21)23-13-15-3-5-16(6-4-15)14-24-20-10-8-18(26(29)30)12-22(20)32-2/h3-14H,1-2H3
InChIKey
HFSFGVIBVDLEPX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1/N=C/c1ccc(cc1)/C=N/c1ccc(cc1OC)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
COc1c(ccc(c1)[N+](=O)[O-])/N=C/c1ccc(cc1)/C=N/c1c(OC)cc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.2863913
LogD (pH = 7.4)
5.2863936
Log P
5.2863936
Molar Refractivity
124.293
Polarizability
43.40135
Polar Surface Area
134.82
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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