Molecule

ID:46776

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c15-14-5-1-3-13(9-14)11-17-8-6-12-4-2-7-16-10-12;/h1,3,5,9,12,16H,2,4,6-8,10-11H2;1H
InChIKey
DGQXFCNOCCJKKH-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)COCCC1CCCNC1.Cl
Isomeric Smiles
N1CC(CCOCc2cc(Br)ccc2)CCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.0676196
LogD (pH = 7.4)
0.30842328
Log P
3.1667027
Molar Refractivity
74.8233
Polarizability
29.24348
Polar Surface Area
21.26
Rotatable Bonds
5
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