Molecule

ID:90394

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
InChIKey
UMIKWXDGXDJQJK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCc1ccc(cc1)OC(=O)C
Isomeric Smiles
O=C(CCc1ccc(cc1)OC(=O)C)C
Calculated Properties
JChem
Acid pKa
19.591543
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9924493
LogD (pH = 7.4)
1.9924493
Log P
1.9924493
Molar Refractivity
56.6501
Polarizability
22.191763
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation