Molecule

ID:29598

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₉NO₃
Molecular Mass
413.59276
Exact Mass
413.29299411
Charge
0
InChI
InChI=1S/C26H39NO3/c1-8-28-17-18-30-24-12-10-9-11-22(24)27-15-16-29-23-14-13-20(25(2,3)4)19-21(23)26(5,6)7/h9-14,19,27H,8,15-18H2,1-7H3
InChIKey
LKEFZVQQSSTHLY-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccccc1NCCOc1ccc(cc1C(C)(C)C)C(C)(C)C
Isomeric Smiles
c1(cc(C(C)(C)C)ccc1OCCNc1c(OCCOCC)cccc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
19.20279
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.293255
LogD (pH = 7.4)
6.3318324
Log P
6.3323474
Molar Refractivity
126.3911
Polarizability
48.7536
Polar Surface Area
39.72
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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