Molecule
ID:80291
General Information
Molecular Formula
C₂₆H₃₀O₄S
Molecular Mass
438.579
Exact Mass
438.18648044
Charge
0
InChI
InChI=1S/C26H30O4S/c1-28-24-13-9-22(10-14-24)26(21-7-4-3-5-8-21,30-18-6-19-31-20-17-27)23-11-15-25(29-2)16-12-23/h3-5,7-16,27H,6,17-20H2,1-2H3
InChIKey
DBXXWXMKEHQQRG-UHFFFAOYSA-N
Canonic Smiles
OCCSCCCOC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
Isomeric Smiles
O(C(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)CCCSCCO
Calculated Properties
JChem
Acid pKa
15.547327
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.024611
LogD (pH = 7.4)
5.024611
Log P
5.024611
Molar Refractivity
129.3219
Polarizability
49.966114
Polar Surface Area
47.92
Rotatable Bonds
12
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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