Molecule

ID:102241

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₈O₇
Molecular Mass
414.53292
Exact Mass
414.26175356
Charge
0
InChI
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3
InChIKey
QAQJMLQRFWZOBN-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=O)C(=C1O)O)O
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=C1O)O
Calculated Properties
JChem
Acid pKa
4.4510617
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.922825
LogD (pH = 7.4)
2.1592975
Log P
5.007495
Molar Refractivity
110.6235
Polarizability
43.71489
Polar Surface Area
113.29
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
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References
Bioactivity
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