Molecule

ID:102779

General Information
Structure
MolImage
Molecular Formula
C₄₀H₃₄N₈O₂
Molecular Mass
658.75036
Exact Mass
658.28047237
Charge
0
InChI
InChI=1S/C40H34N8O2/c1-49-37-27-31(23-25-35(37)43-47-39(29-15-7-3-8-16-29)45-41-33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)44-48-40(30-17-9-4-10-18-30)46-42-34-21-13-6-14-22-34/h3-28,41-42H,1-2H3
InChIKey
UHSASKDUISVCQP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1/N=N/C(=N/Nc1ccccc1)/c1ccccc1)c1ccc(c(c1)OC)/N=N/C(=N/Nc1ccccc1)/c1ccccc1
Isomeric Smiles
COc1c(ccc(c1)c1cc(OC)c(cc1)/N=N/C(=N/Nc1ccccc1)/c1ccccc1)/N=N/C(=N/Nc1ccccc1)/c1ccccc1
Calculated Properties
JChem
Acid pKa
13.157831
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
10.629479
LogD (pH = 7.4)
10.629545
Log P
10.629556
Molar Refractivity
203.3298
Polarizability
75.43661
Polar Surface Area
116.68
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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