Molecule

ID:88392

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O₃
Molecular Mass
196.24294
Exact Mass
196.10994437
Charge
0
InChI
InChI=1S/C11H16O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8,12-13H,3-4H2,1-2H3
InChIKey
GTLGHKNKLRZSMO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCC(O)C)ccc1O
Isomeric Smiles
Oc1c(cc(cc1)CCC(C)O)OC
Calculated Properties
JChem
Acid pKa
10.277121
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8944571
LogD (pH = 7.4)
1.893892
Log P
1.8944644
Molar Refractivity
55.0928
Polarizability
21.359755
Polar Surface Area
49.69
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