Molecule

ID:109368

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₄
Molecular Mass
226.26892
Exact Mass
226.12050906
Charge
0
InChI
InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3
InChIKey
OKIJSNGRQAOIGZ-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)C1=CC(=O)CC(O1)(C)C
Isomeric Smiles
CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
Calculated Properties
JChem
Acid pKa
18.44227
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2215009
LogD (pH = 7.4)
2.2215009
Log P
2.2215009
Molar Refractivity
60.7167
Polarizability
23.422491
Polar Surface Area
52.6
Rotatable Bonds
5
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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