Molecule

ID:89054

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3
InChIKey
IEPRKVQEAMIZSS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C=C/C(=O)OCC
Isomeric Smiles
O(C(=O)/C=C/C(=O)OCC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4311564
LogD (pH = 7.4)
1.4311564
Log P
1.4311564
Molar Refractivity
43.6424
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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