Molecule

ID:87987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c13-11-3-1-2-4-12(11)16-10-7-14-5-8-15-9-6-14/h1-4H,5-10H2
InChIKey
MPHOIECXJQINLZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1OCCN1CCOCC1
Isomeric Smiles
O1CCN(CC1)CCOc1ccccc1Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1758566
LogD (pH = 7.4)
2.381112
Log P
2.3844712
Molar Refractivity
67.2376
Polarizability
26.326342
Polar Surface Area
21.7
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