Molecule

ID:33765

General Information
Structure
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H12ClNO3/c1-3-7-6(5-10)8(11-14-7)9(12)13-4-2/h3-5H2,1-2H3
InChIKey
UBGMKJIZDYNRKT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1CCl)CC
Isomeric Smiles
c1(c(c(on1)CC)CCl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1932523
LogD (pH = 7.4)
2.1932523
Log P
2.1932523
Molar Refractivity
53.4425
Polarizability
19.989443
Polar Surface Area
52.33
Rotatable Bonds
5
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