Molecule

ID:119937

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₅
Molecular Mass
240.25244
Exact Mass
240.09977361
Charge
0
InChI
InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKey
ZCYXGVJUZBKJAI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCC(=O)O)cc(c1OC)OC
Isomeric Smiles
c1(c(cc(cc1OC)CCC(=O)O)OC)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.65
LogD (pH = 5.5)
-0.05
Log P
1.58
Rotatable Bonds
6
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.87
Polar Surface Area
64.99
Polarizability
24.79
Molar Refractivity
61.36
LOG S
-1.45
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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