Molecule

ID:46879

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈Cl₃NO
Molecular Mass
346.67922
Exact Mass
345.04539724
Charge
0
InChI
InChI=1S/C16H17Cl2NO.ClH/c17-14-9-15(18)16(13-4-2-1-3-12(13)14)20-10-11-5-7-19-8-6-11;/h1-4,9,11,19H,5-8,10H2;1H
InChIKey
MULIJHNEQLBIMO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c2c(c1OCC1CCNCC1)cccc2.Cl
Isomeric Smiles
c1(c2c(c(cc1Cl)Cl)cccc2)OCC1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8860787
LogD (pH = 7.4)
1.3468496
Log P
4.1175
Molar Refractivity
83.5554
Polarizability
34.112488
Polar Surface Area
21.26
Rotatable Bonds
3
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