Molecule

ID:16731

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-15-13-8-10(9-14)6-7-12(13)16-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3
InChIKey
UMIUDSWQJWYRLW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)ccc1OC1CCCC1
Isomeric Smiles
c1(c(cc(cc1)C=O)OC)OC1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7251074
LogD (pH = 7.4)
2.7251074
Log P
2.7251074
Molar Refractivity
61.9816
Polarizability
23.895668
Polar Surface Area
35.53
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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