Molecule
ID:131764
General Information
Molecular Formula
C₄₁H₃₉N₃O₁₀
Molecular Mass
733.76246
Exact Mass
733.26354446
Charge
0
InChI
InChI=1S/C41H39N3O10/c1-50-31-17-13-29(14-18-31)41(28-11-7-4-8-12-28,30-15-19-32(51-2)20-16-30)52-26-34-33(54-38(47)22-21-37(45)46)25-36(53-34)44-24-23-35(43-40(44)49)42-39(48)27-9-5-3-6-10-27/h3-20,23-24,33-34,36H,21-22,25-26H2,1-2H3,(H,45,46)(H,42,43,48,49)
InChIKey
GJWDGMQWTLYOCO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1OC(=O)CCC(=O)O)n1ccc(nc1=O)NC(=O)c1ccccc1
Isomeric Smiles
COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OCC1C(CC(O1)n1ccc(nc1=O)NC(=O)c1ccccc1)OC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8466969
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
3.9823549
LogD (pH = 7.4)
2.3991494
Log P
5.639464
Molar Refractivity
195.921
Polarizability
75.691284
Polar Surface Area
162.29
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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