Molecule

ID:19308

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c13-12(14)10-5-1-2-6-11(10)16-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
InChIKey
QXAMUAOEAIWGBI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1OCC1CCCO1
Isomeric Smiles
c1(C(=O)O)c(OCC2OCCC2)cccc1
Calculated Properties
JChem
Acid pKa
3.7154193
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.10783658
LogD (pH = 7.4)
-1.407449
Log P
1.8917465
Molar Refractivity
58.0321
Polarizability
22.534765
Polar Surface Area
55.76
Rotatable Bonds
4
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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