Molecule

ID:25893

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₄
Molecular Mass
234.24786
Exact Mass
234.08920893
Charge
0
InChI
InChI=1S/C13H14O4/c1-2-16-12-7-9(8-14)3-6-11(12)17-13(15)10-4-5-10/h3,6-8,10H,2,4-5H2,1H3
InChIKey
CYABNFVKGZBCEW-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)ccc1OC(=O)C1CC1
Isomeric Smiles
C(=O)(C1CC1)Oc1c(cc(C=O)cc1)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2719421
LogD (pH = 7.4)
2.2719421
Log P
2.2719421
Molar Refractivity
62.3854
Polarizability
23.987535
Polar Surface Area
52.6
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
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References
Bioactivity
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