Molecule

ID:53632

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₃
Molecular Mass
158.19496
Exact Mass
158.09429431
Charge
0
InChI
InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
InChIKey
OKANYBNORCUPKZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C)CC
Isomeric Smiles
C(C(=O)OCC)(C(=O)C)CC
Calculated Properties
JChem
Acid pKa
11.757937
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7220984
LogD (pH = 7.4)
1.7220796
Log P
1.4887652
Molar Refractivity
41.2321
Polarizability
16.33082
Polar Surface Area
43.37
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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