Molecule

ID:127341

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₄
Molecular Mass
198.21576
Exact Mass
198.08920893
Charge
0
InChI
InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3
InChIKey
STVZJERGLQHEKB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C)C)OCCOC(=O)C(=C)C
Isomeric Smiles
CC(=C)C(=O)OCCOC(=O)C(=C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.44
LogD (pH = 5.5)
2.44
Log P
2.44
Rotatable Bonds
7
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-6.54
Polar Surface Area
52.60
Polarizability
20.94
Molar Refractivity
50.87
LOG S
-1.50
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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