Molecule

ID:71749

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
InChIKey
YMCDYRGMTRCAPZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C)C(=O)C
Isomeric Smiles
CC(=O)C(C(=O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.7890005
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.7715827
LogD (pH = 7.4)
-1.2872837
Log P
0.5655147
Molar Refractivity
41.8994
Polarizability
16.464851
Polar Surface Area
60.44
Rotatable Bonds
5
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
References
Bioactivity
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