Molecule

ID:110712

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3
InChIKey
IEPWIPZLLIOZLU-UHFFFAOYSA-N
Canonic Smiles
CC/C=C/CCOC(=O)c1ccccc1O
Isomeric Smiles
CC/C=C/CCOC(=O)c1ccccc1O
Calculated Properties
JChem
Acid pKa
9.719401
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1742463
LogD (pH = 7.4)
4.1722116
Log P
4.174272
Molar Refractivity
64.2564
Polarizability
24.31753
Polar Surface Area
46.53
Rotatable Bonds
6
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