Molecule

ID:132131

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O₆
Molecular Mass
274.31018
Exact Mass
274.14163842
Charge
0
InChI
InChI=1S/C13H22O6/c1-16-10-9(8(15)7-14)17-12-11(10)18-13(19-12)5-3-2-4-6-13/h8-12,14-15H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKey
GWIJXRQWFMLKAN-RMPHRYRLSA-N
Canonic Smiles
OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1OC)OC1(O2)CCCCC1)O
Isomeric Smiles
CO[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CO)O)OC1(O2)CCCCC1
Calculated Properties
JChem
Acid pKa
13.317023
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.6676009
LogD (pH = 7.4)
0.6676004
Log P
0.6676009
Molar Refractivity
64.618
Polarizability
26.630598
Polar Surface Area
77.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation