Molecule

ID:46249

General Information
Structure
Molecular Formula
C₂₂H₂₉Cl₂NO
Molecular Mass
394.37776
Exact Mass
393.16261991
Charge
0
InChI
InChI=1S/C22H28ClNO.ClH/c1-22(2,17-8-4-3-5-9-17)18-11-12-21(20(23)16-18)25-15-13-19-10-6-7-14-24-19;/h3-5,8-9,11-12,16,19,24H,6-7,10,13-15H2,1-2H3;1H
InChIKey
VBUUJNBKQNZUCJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1OCCC1CCCCN1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(cc1)OCCC1NCCCC1)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4786344
LogD (pH = 7.4)
3.071537
Log P
5.704169
Molar Refractivity
115.9833
Polarizability
41.635406
Polar Surface Area
21.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
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