Molecule

ID:103707

General Information
Structure
MolImage
Molecular Formula
C₃₇H₂₉N₃O₃S
Molecular Mass
595.70946
Exact Mass
595.1929628
Charge
0
InChI
InChI=1S/C37H29N3O3S/c41-44(42,43)36-25-23-35(24-26-36)40-34-21-15-29(16-22-34)37(27-11-17-32(18-12-27)38-30-7-3-1-4-8-30)28-13-19-33(20-14-28)39-31-9-5-2-6-10-31/h1-26,38,40H,(H,41,42,43)/b37-28-,39-33+
InChIKey
MRBZZOCCHHNQBM-KTDVXYIISA-N
Canonic Smiles
OS(=O)(=O)c1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=N\c2ccccc2)/C=C1)/c1ccc(cc1)Nc1ccccc1
Isomeric Smiles
OS(=O)(=O)c1ccc(Nc2ccc(cc2)/C(=C/2\C=C/C(=N/c3ccccc3)/C=C2)/c2ccc(Nc3ccccc3)cc2)cc1
Calculated Properties
JChem
Acid pKa
-3.271217
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
8.82171
LogD (pH = 7.4)
8.747492
Log P
8.822555
Molar Refractivity
190.4218
Polarizability
67.79359
Polar Surface Area
90.79
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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