Molecule

ID:44771

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5,10H,6-7H2,1H3
InChIKey
OOWGFJQYZCXHEY-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(cc1)OC
Isomeric Smiles
c1(ccc(cc1)OCCO)OC
Calculated Properties
JChem
Acid pKa
15.102173
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9678013
LogD (pH = 7.4)
0.9678013
Log P
0.9678013
Molar Refractivity
45.2767
Polarizability
17.829052
Polar Surface Area
38.69
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