Molecule

ID:106124

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₁N₃O₇
Molecular Mass
487.46084
Exact Mass
487.13795003
Charge
0
InChI
InChI=1S/C26H21N3O7/c27-29-28-23-22(36-26(32)19-14-8-3-9-15-19)21(35-25(31)18-12-6-2-7-13-18)20(34-23)16-33-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2
InChIKey
JRYQCEUTVAAQHC-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NC1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
Isomeric Smiles
[N-]=[N+]=NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.353557
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
5.9016514
LogD (pH = 7.4)
5.890157
Log P
6.00404
Molar Refractivity
125.7194
Polarizability
48.74804
Polar Surface Area
117.56
Rotatable Bonds
11
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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