Molecule

ID:82953

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-3-4-5-6-7-10-8-9-11(15-10)12(13)14-2/h8-9H,3-5H2,1-2H3
InChIKey
SIYWROIEEUJYIS-UHFFFAOYSA-N
Canonic Smiles
CCCCC#Cc1ccc(o1)C(=O)OC
Isomeric Smiles
o1c(ccc1C#CCCCC)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.277942
LogD (pH = 7.4)
3.277942
Log P
3.277942
Molar Refractivity
54.8278
Polarizability
21.579819
Polar Surface Area
39.44
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
暂无数据
点击上传数据
References
Bioactivity
Navigation