Molecule

ID:53276

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈O₆
Molecular Mass
222.23562
Exact Mass
222.1103383
Charge
0
InChI
InChI=1S/C9H18O6/c1-9(2)14-7(5(12)3-10)8(15-9)6(13)4-11/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKey
YCOMFYACDCWMMD-WCTZXXKLSA-N
Canonic Smiles
OC[C@H]([C@H]1OC(O[C@@H]1[C@@H](CO)O)(C)C)O
Isomeric Smiles
C1(O[C@@H]([C@H](O1)[C@H](O)CO)[C@H](O)CO)(C)C
Calculated Properties
JChem
Acid pKa
13.015667
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.0275943
LogD (pH = 7.4)
-2.0275953
Log P
-2.0275943
Molar Refractivity
50.6106
Polarizability
20.630497
Polar Surface Area
99.38
Rotatable Bonds
4
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