Molecule

ID:128294

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3
InChIKey
QFXJBPCTHSTOPE-UHFFFAOYSA-N
Canonic Smiles
CC(=C)C(OC(=O)C)OC(=O)C
Isomeric Smiles
O=C(OC(OC(=O)C)C(=C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9740609
LogD (pH = 7.4)
0.9740609
Log P
0.9740609
Molar Refractivity
41.0389
Polarizability
16.818705
Polar Surface Area
52.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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