Molecule

ID:43035

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₆
Molecular Mass
204.17728
Exact Mass
204.0633881
Charge
0
InChI
InChI=1S/C8H12O6/c1-3-13-8(12)6(4-7(10)11)14-5(2)9/h6H,3-4H2,1-2H3,(H,10,11)
InChIKey
LEYRJIGDJYRCMY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(OC(=O)C)CC(=O)O
Isomeric Smiles
C(C(C(=O)OCC)OC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9185607
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7576243
LogD (pH = 7.4)
-3.3737173
Log P
-0.169814
Molar Refractivity
43.5444
Polarizability
17.763334
Polar Surface Area
89.9
Rotatable Bonds
7
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
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References
Bioactivity
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