Molecule

ID:7485

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3
InChIKey
XFJQZDADXNOFTQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1ccc(c(c1)OC)O
Isomeric Smiles
C(CC(=O)OCC)c1cc(c(cc1)O)OC
Calculated Properties
JChem
Acid pKa
9.945804
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0970128
LogD (pH = 7.4)
2.095802
Log P
2.0970283
Molar Refractivity
59.9284
Polarizability
23.438812
Polar Surface Area
55.76
Rotatable Bonds
6
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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