Molecule

ID:47168

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆Br₂ClNO
Molecular Mass
385.52254
Exact Mass
382.92871582
Charge
0
InChI
InChI=1S/C12H15Br2NO.ClH/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7-8H2;1H
InChIKey
BXBOXSFLOUFGGS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Br)OCC1CCCNC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CNCCC1)Br)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.27710828
LogD (pH = 7.4)
0.9346957
Log P
3.4989955
Molar Refractivity
72.6424
Polarizability
28.533068
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