Molecule

ID:77403

General Information
Structure
Molecular Formula
C₈H₁₄O₆
Molecular Mass
206.19316
Exact Mass
206.07903817
Charge
0
InChI
InChI=1S/C8H14O6/c1-3-13-5-6(9)8(11,12)7(10)14-4-2/h11-12H,3-5H2,1-2H3
InChIKey
KGONDGXOOBNYCW-UHFFFAOYSA-N
Canonic Smiles
CCOCC(=O)C(C(=O)OCC)(O)O
Isomeric Smiles
O(CC)C(=O)C(O)(C(=O)COCC)O
Calculated Properties
JChem
Acid pKa
7.7762127
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.071047544
LogD (pH = 7.4)
-0.2216164
Log P
-0.06875661
Molar Refractivity
46.1392
Polarizability
18.454937
Polar Surface Area
93.06
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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