Molecule

ID:30387

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H16ClNO3/c1-3-16-9-5-6-11(17-4-2)10(7-9)14-12(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKey
GGIDHBFGJQYHGX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)NC(=O)CCl)OCC
Isomeric Smiles
c1(NC(=O)CCl)cc(ccc1OCC)OCC
Calculated Properties
JChem
Acid pKa
11.766691
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.146573
LogD (pH = 7.4)
2.1465557
Log P
2.1465733
Molar Refractivity
68.0978
Polarizability
25.791101
Polar Surface Area
47.56
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