Molecule

ID:31652

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-15-12-5-4-10(8-14)7-13(12)17-9-11-3-2-6-16-11/h4-5,7-8,11H,2-3,6,9H2,1H3
InChIKey
SUFFJIJSPVWTCP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OCC1CCCO1)C=O
Isomeric Smiles
c1(OCC2OCCC2)c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7889947
LogD (pH = 7.4)
1.7889947
Log P
1.7889947
Molar Refractivity
63.8231
Polarizability
24.605953
Polar Surface Area
44.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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