Molecule

ID:46944

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁BrClNO
Molecular Mass
382.72244
Exact Mass
381.04950398
Charge
0
InChI
InChI=1S/C18H20BrNO.ClH/c19-16-6-7-18(21-13-14-8-10-20-11-9-14)17(12-16)15-4-2-1-3-5-15;/h1-7,12,14,20H,8-11,13H2;1H
InChIKey
QDTZJHUDKLFJOX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)c1ccccc1)OCC1CCNCC1.Cl
Isomeric Smiles
c1(c(OCC2CCNCC2)ccc(c1)Br)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1044906
LogD (pH = 7.4)
1.5652614
Log P
4.3359113
Molar Refractivity
90.2546
Polarizability
36.44108
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