Molecule

ID:71565

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c14-12(15)13(6-8-16-9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
InChIKey
VCQFYQIKERUPIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCOCC1)Cc1ccccc1
Isomeric Smiles
C1OCCC(C1)(C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.5132546
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3039303
LogD (pH = 7.4)
-0.46618503
Log P
2.332047
Molar Refractivity
60.5914
Polarizability
23.69455
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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