Molecule

ID:28604

General Information
Structure
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-15-12(14)3-2-8-16-11-6-4-10(9-13)5-7-11/h4-7,9H,2-3,8H2,1H3
InChIKey
PZKQCTYDJBHHNB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCOc1ccc(cc1)C=O
Isomeric Smiles
C(=O)(OC)CCCOc1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6776282
LogD (pH = 7.4)
1.6776282
Log P
1.6776282
Molar Refractivity
59.4133
Polarizability
22.891485
Polar Surface Area
52.6
Rotatable Bonds
7
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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