Molecule

ID:126058

General Information
Structure
MolImage
Molecular Formula
C₃₈H₄₉N₃O₅
Molecular Mass
627.81276
Exact Mass
627.36722168
Charge
0
InChI
InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
InChIKey
XVAMCHGMPYWHNL-UHFFFAOYSA-N
Canonic Smiles
CCCCC(COc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1)OC)c1ccc(cc1O)OCC(CCCC)CC)CC
Isomeric Smiles
CCC(CCCC)COc1ccc(c2nc(nc(n2)c2ccc(cc2O)OCC(CC)CCCC)c2ccc(OC)cc2)c(O)c1
Calculated Properties
JChem
Acid pKa
6.369509
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
11.565052
LogD (pH = 7.4)
10.036768
Log P
11.62153
Molar Refractivity
216.4027
Polarizability
73.06297
Polar Surface Area
106.82
Rotatable Bonds
18
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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