Molecule

ID:3221

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₈O₉
Molecular Mass
398.48892
Exact Mass
398.2515828
Charge
0
InChI
InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3
InChIKey
CUDPPTPIUWYGFI-UHFFFAOYSA-N
Canonic Smiles
OCCOCCOCCOCCOCCOCCOCCOCCOCC
Isomeric Smiles
CCOCCOCCOCCOCCOCCOCCOCCOCCO
Calculated Properties
JChem
Acid pKa
15.121156
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
-0.53757316
LogD (pH = 7.4)
-0.5375732
Log P
-0.53757316
Molar Refractivity
101.3579
Polarizability
40.177586
Polar Surface Area
94.07
Rotatable Bonds
24
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.38
LOG S
-3.23
Solubility (Water)
2.32e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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