Molecule

ID:5553

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₈O₆
Molecular Mass
292.36852
Exact Mass
292.18858862
Charge
0
InChI
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1
InChIKey
HEGSGKPQLMEBJL-QSLWVIQJSA-N
Canonic Smiles
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.210987
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.8127609
LogD (pH = 7.4)
0.8127543
Log P
0.81276095
Molar Refractivity
72.9522
Polarizability
29.735554
Polar Surface Area
99.38
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.13
LOG S
-1.26
Solubility (Water)
1.60e+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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