Molecule

ID:2426

General Information
Structure
MolImage
Molecular Formula
C₄₁H₃₈N₆O₅S₂
Molecular Mass
758.90762
Exact Mass
758.23451035
Charge
0
InChI
InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1
InChIKey
JDALSSGOBMTZEP-WLPVSNDTSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@H]1Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.154387
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
6.563186
LogD (pH = 7.4)
6.556049
Log P
6.5632796
Molar Refractivity
210.4166
Polarizability
79.34341
Polar Surface Area
147.99
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.43
LOG S
-5.6
Solubility (Water)
1.90e-03 g/l
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
References
Bioactivity
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