Molecule

ID:75226

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₅
Molecular Mass
252.26314
Exact Mass
252.09977361
Charge
0
InChI
InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3
InChIKey
KLXHCGFNNUQTEY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
O(c1cc(cc(c1OC)OC)/C=C/C(=O)OC)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0422997
LogD (pH = 7.4)
2.0422997
Log P
2.0422997
Molar Refractivity
67.2186
Polarizability
25.87333
Polar Surface Area
53.99
Rotatable Bonds
6
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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