Molecule

ID:46451

General Information
Structure
Molecular Formula
C₁₃H₁₈Cl₃NO
Molecular Mass
310.64712
Exact Mass
309.04539724
Charge
0
InChI
InChI=1S/C13H17Cl2NO.ClH/c14-11-2-1-3-12(13(11)15)17-9-6-10-4-7-16-8-5-10;/h1-3,10,16H,4-9H2;1H
InChIKey
JTUCYXFTGMGLIS-UHFFFAOYSA-N
Canonic Smiles
Clc1c(OCCC2CCNCC2)cccc1Cl.Cl
Isomeric Smiles
c1(c(Cl)cccc1OCCC1CCNCC1)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.26305205
LogD (pH = 7.4)
0.719442
Log P
3.4946377
Molar Refractivity
71.7832
Polarizability
28.485067
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