Molecule

ID:46135

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀Br₂ClNO
Molecular Mass
449.6078
Exact Mass
446.96001595
Charge
0
InChI
InChI=1S/C17H19Br2NO.ClH/c18-14-2-3-15-13(11-14)1-4-16(17(15)19)21-10-7-12-5-8-20-9-6-12;/h1-4,11-12,20H,5-10H2;1H
InChIKey
DMXDCISMYUEUQN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)OCCC1CCNCC1.Cl
Isomeric Smiles
c12c(c(ccc1cc(cc2)Br)OCCC1CCNCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5819447
LogD (pH = 7.4)
2.0383346
Log P
4.8135304
Molar Refractivity
93.8694
Polarizability
37.6453
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