Molecule

ID:18926

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O₂
Molecular Mass
180.24354
Exact Mass
180.11502975
Charge
0
InChI
InChI=1S/C11H16O2/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKey
FRHJVAJQSPVSKV-UHFFFAOYSA-N
Canonic Smiles
OCC(OCc1ccccc1)(C)C
Isomeric Smiles
c1cccc(c1)COC(CO)(C)C
Calculated Properties
JChem
Acid pKa
14.383647
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8560722
LogD (pH = 7.4)
1.8560722
Log P
1.8560722
Molar Refractivity
52.9744
Polarizability
20.844234
Polar Surface Area
29.46
Rotatable Bonds
4
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