Molecule

ID:137009

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3
InChIKey
VZNFVLWVVHHMBG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(C(=O)OC)CC=C
Isomeric Smiles
COC(=O)C(CC=C)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.304245
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0888065
LogD (pH = 7.4)
1.0888065
Log P
1.0888065
Molar Refractivity
42.3466
Polarizability
16.818705
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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