Molecule

ID:45998

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO
Molecular Mass
228.0858
Exact Mass
226.99457595
Charge
0
InChI
InChI=1S/C9H10BrNO/c10-8-3-1-2-4-9(8)12-7-5-11-6-7/h1-4,7,11H,5-6H2
InChIKey
RJISAXOOUHPWFX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1OC1CNC1
Isomeric Smiles
N1CC(Oc2c(Br)cccc2)C1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7213393
LogD (pH = 7.4)
0.9400487
Log P
2.108166
Molar Refractivity
50.5696
Polarizability
20.113703
Polar Surface Area
21.26
Rotatable Bonds
2
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