Molecule

ID:79872

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆Cl₂N₆O₅
Molecular Mass
491.28424
Exact Mass
490.055923
Charge
0
InChI
InChI=1S/C20H16Cl2N6O5/c21-13-5-1-11(2-6-13)19(29)32-17-9-15(26-28-24)18(16(31-17)10-25-27-23)33-20(30)12-3-7-14(22)8-4-12/h1-8,15-18H,9-10H2/t15-,16+,17?,18-/m0/s1
InChIKey
GTVZYBHRETXPMQ-WFFDWFOESA-N
Canonic Smiles
[N-]=[N+]=NC[C@H]1OC(C[C@@H]([C@@H]1OC(=O)c1ccc(cc1)Cl)N=[N+]=[N-])OC(=O)c1ccc(cc1)Cl
Isomeric Smiles
[N+](=N[C@@H]1[C@H](OC(=O)c2ccc(cc2)Cl)[C@H](OC(C1)OC(=O)c1ccc(cc1)Cl)CN=[N+]=[N-])=[N-]
Calculated Properties
JChem
Acid pKa
4.3742294
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
5.612718
LogD (pH = 7.4)
5.5798764
Log P
5.8074765
Molar Refractivity
116.2513
Polarizability
44.627666
Polar Surface Area
120.69
Rotatable Bonds
9
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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