Molecule

ID:37190

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-5H,2H2,1H3
InChIKey
RNRDIQJUDTUNEN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1C#N)Br
Isomeric Smiles
c1cc(c(cc1Br)C#N)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7972314
LogD (pH = 7.4)
2.7972314
Log P
2.7972314
Molar Refractivity
50.6142
Polarizability
19.333643
Polar Surface Area
33.02
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