Molecule

ID:20574

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO
Molecular Mass
258.15484
Exact Mass
257.04152614
Charge
0
InChI
InChI=1S/C11H16BrNO/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKey
XTUGCDAAVVKTEI-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1ccc(cc1N)Br)C
Isomeric Smiles
c1(cc(ccc1OCCC(C)C)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.359634
LogD (pH = 7.4)
3.3662345
Log P
3.3663194
Molar Refractivity
63.2666
Polarizability
24.095701
Polar Surface Area
35.25
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