Molecule

ID:101337

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c13-12(14)10-3-1-2-4-11(10)16-9-5-7-15-8-6-9/h1-4,9H,5-8H2,(H,13,14)
InChIKey
AVRDARROMNUMER-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1OC1CCOCC1
Isomeric Smiles
c1(C(=O)O)c(OC2CCOCC2)cccc1
Calculated Properties
JChem
Acid pKa
3.7128696
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3520296
LogD (pH = 7.4)
-1.8658991
Log P
1.4343436
Molar Refractivity
58.2529
Polarizability
22.534712
Polar Surface Area
55.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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