Molecule

ID:46298

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c1-10(15)12-4-2-3-5-13(12)16-9-11-6-7-14-8-11;/h2-5,11,14H,6-9H2,1H3;1H
InChIKey
KZIRIUVUXXECFI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccccc1OCC1CNCC1.Cl
Isomeric Smiles
c1(C(=O)C)c(OCC2CNCC2)cccc1.Cl
Calculated Properties
JChem
Acid pKa
15.62452
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1643722
LogD (pH = 7.4)
-1.9728888
Log P
1.0745691
Molar Refractivity
63.1986
Polarizability
24.745619
Polar Surface Area
38.33
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