Molecule

ID:3026

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₆O₆
Molecular Mass
278.34194
Exact Mass
278.17293855
Charge
0
InChI
InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey
NIDYWHLDTIVRJT-UJPOAAIJSA-N
Canonic Smiles
CCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
[C@@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OCCCCCCC)CO
Calculated Properties
JChem
Acid pKa
12.210987
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.36819223
LogD (pH = 7.4)
0.36818558
Log P
0.3681923
Molar Refractivity
68.3512
Polarizability
27.909061
Polar Surface Area
99.38
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.72
LOG S
-0.94
Solubility (Water)
3.21e+01 g/l
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
References
Bioactivity
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