Molecule

ID:84709

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₆ClN₃O₆
Molecular Mass
465.84264
Exact Mass
465.07276293
Charge
0
InChI
InChI=1S/C23H16ClN3O6/c24-20-8-6-16(10-22(20)27(31)32)23(28)33-14-17-13-25(12-15-4-2-1-3-5-15)21-9-7-18(26(29)30)11-19(17)21/h1-11,13H,12,14H2
InChIKey
VNAJRHBUPUTQFE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)c(COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)cn2Cc1ccccc1
Isomeric Smiles
n1(cc(c2c1ccc(c2)[N+](=O)[O-])COC(=O)c1cc(c(cc1)Cl)[N+](=O)[O-])Cc1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
6.23212
LogD (pH = 7.4)
6.23212
Log P
6.23212
Molar Refractivity
122.7459
Polarizability
46.56079
Polar Surface Area
122.87
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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