Molecule

ID:21905

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c13-10-5-3-9(4-6-10)12(14)16-8-11-2-1-7-15-11/h3-6,11,13H,1-2,7-8H2
InChIKey
KEGKIHXGXDHBEL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)OCC1CCCO1
Isomeric Smiles
C(=O)(c1ccc(cc1)O)OCC1OCCC1
Calculated Properties
JChem
Acid pKa
8.497861
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0913131
LogD (pH = 7.4)
2.0586293
Log P
2.0917466
Molar Refractivity
58.3189
Polarizability
22.70806
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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