Molecule

ID:35323

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₃
Molecular Mass
218.24846
Exact Mass
218.09429431
Charge
0
InChI
InChI=1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,10H,6-8H2,1H3
InChIKey
AHYCBDWPHFFKFK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1CC(=O)CC(=O)C1
Isomeric Smiles
C1(c2ccc(cc2)OC)CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.7855215
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.083838
LogD (pH = 7.4)
2.0665567
Log P
2.0840628
Molar Refractivity
60.0474
Polarizability
23.311754
Polar Surface Area
43.37
Rotatable Bonds
2
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
References
Bioactivity
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