Molecule

ID:46126

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrCl₂NO
Molecular Mass
355.09812
Exact Mass
352.99488156
Charge
0
InChI
InChI=1S/C13H17BrClNO.ClH/c1-8-5-11(12(14)9(2)13(8)15)17-7-10-3-4-16-6-10;/h5,10,16H,3-4,6-7H2,1-2H3;1H
InChIKey
SMLGIBHKENRZGI-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCC2CCNC2)c(c(c1Cl)C)Br.Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OCC1CNCC1)Br)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67698854
LogD (pH = 7.4)
0.8355985
Log P
3.9165616
Molar Refractivity
75.3058
Polarizability
29.195494
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