Molecule

ID:106951

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O₅
Molecular Mass
204.22034
Exact Mass
204.09977361
Charge
0
InChI
InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
InChIKey
OLLQYIBTJXUEEX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(CC(=O)OCC)O
Isomeric Smiles
CCOC(=O)CC(O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
14.737471
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.02341389
LogD (pH = 7.4)
-0.023413908
Log P
-0.023413887
Molar Refractivity
48.5349
Polarizability
19.572363
Polar Surface Area
72.83
Rotatable Bonds
8
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