Molecule

ID:64313

General Information
Structure
Molecular Formula
C₁₀H₁₄O₄
Molecular Mass
198.21576
Exact Mass
198.08920893
Charge
0
InChI
InChI=1S/C10H14O4/c1-5(2)13-9-7(11)8(12)10(9)14-6(3)4/h5-6H,1-4H3
InChIKey
KCZPGGVPQXQGEJ-UHFFFAOYSA-N
Canonic Smiles
CC(OC1=C(C(=O)C1=O)OC(C)C)C
Isomeric Smiles
C1(=C(C(=O)C1=O)OC(C)C)OC(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.536382
LogD (pH = 7.4)
1.536382
Log P
1.536382
Molar Refractivity
52.6324
Polarizability
19.761414
Polar Surface Area
52.6
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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