Molecule

ID:46467

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₄NO
Molecular Mass
345.09218
Exact Mass
343.00642489
Charge
0
InChI
InChI=1S/C13H16Cl3NO.ClH/c14-10-7-12(16)13(8-11(10)15)18-6-3-9-1-4-17-5-2-9;/h7-9,17H,1-6H2;1H
InChIKey
OAYYLTNFGZWBPI-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1OCCC1CCNCC1)Cl.Cl
Isomeric Smiles
c1c(c(cc(c1Cl)OCCC1CCNCC1)Cl)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8670967
LogD (pH = 7.4)
1.3234867
Log P
4.0986824
Molar Refractivity
76.588
Polarizability
30.390009
Polar Surface Area
21.26
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