Molecule

ID:110410

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₇
Molecular Mass
220.17668
Exact Mass
220.05830272
Charge
0
InChI
InChI=1S/C8H12O7/c1-2-15-8(14)6(11)4(7(12)13)3-5(9)10/h4,6,11H,2-3H2,1H3,(H,9,10)(H,12,13)
InChIKey
YDUNGOLCCUAGLH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(C(=O)O)CC(=O)O)O
Isomeric Smiles
CCOC(=O)C(O)C(CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.723842
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.148795
LogD (pH = 7.4)
-6.36687
Log P
-0.9436262
Molar Refractivity
45.2338
Polarizability
18.257244
Polar Surface Area
121.13
Rotatable Bonds
7
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