Molecule

ID:76796

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₄
Molecular Mass
160.16778
Exact Mass
160.07355886
Charge
0
InChI
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
InChIKey
IYXGSMUGOJNHAZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)OCC
Isomeric Smiles
O=C(OCC)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
12.359425
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.67428666
LogD (pH = 7.4)
0.674282
Log P
0.6742868
Molar Refractivity
38.0232
Polarizability
15.247779
Polar Surface Area
52.6
Rotatable Bonds
6
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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