Molecule

ID:47263

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c1-15-12(14)9-2-4-10(5-3-9)16-11-6-7-13-8-11;/h2-5,11,13H,6-8H2,1H3;1H
InChIKey
YLCXKAWLTIIZIJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)OC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(OC2CCNC2)cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.826594
LogD (pH = 7.4)
-1.316598
Log P
1.4028499
Molar Refractivity
59.8375
Polarizability
23.59093
Polar Surface Area
47.56
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