Molecule

ID:67347

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-5-3-6(9)4-10-7(5)8(11)12-2/h3-4H,1-2H3
InChIKey
KZPOANNAYCXMSH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncc(cc1C)Br
Isomeric Smiles
c1(c(cc(cn1)Br)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2270622
LogD (pH = 7.4)
2.2270746
Log P
2.2270746
Molar Refractivity
48.2184
Polarizability
18.567604
Polar Surface Area
39.19
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