Molecule

ID:41698

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-3-11(13(15)16-4-2)17-12-8-6-5-7-10(12)9-14/h5-9,11H,3-4H2,1-2H3
InChIKey
RFGGSVBDPHSMCU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(Oc1ccccc1C=O)CC
Isomeric Smiles
O(c1c(C=O)cccc1)C(C(=O)OCC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6000488
LogD (pH = 7.4)
2.6000488
Log P
2.6000488
Molar Refractivity
63.7254
Polarizability
24.728352
Polar Surface Area
52.6
Rotatable Bonds
7
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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