Molecule

ID:103627

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₆O₆
Molecular Mass
348.47484
Exact Mass
348.25118887
Charge
0
InChI
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1
InChIKey
PYIDGJJWBIBVIA-UYTYNIKBSA-N
Canonic Smiles
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
O(CCCCCCCCCCCC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
Acid pKa
12.210987
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.5910356
LogD (pH = 7.4)
2.591029
Log P
2.5910356
Molar Refractivity
91.3562
Polarizability
37.058647
Polar Surface Area
99.38
Rotatable Bonds
13
Lipinski's Rule of Five
true
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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