Molecule

ID:73531

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-5-16-13(15)12(14)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
InChIKey
XRSPPFOBPRPYLD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)c1c(C)cc(cc1C)C
Isomeric Smiles
O=C(c1c(cc(cc1C)C)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.766787
LogD (pH = 7.4)
3.766787
Log P
3.766787
Molar Refractivity
62.897
Polarizability
23.800304
Polar Surface Area
43.37
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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