Molecule

ID:46083

General Information
Structure
Molecular Formula
C₉H₉BrFNO
Molecular Mass
246.0762632
Exact Mass
244.98515413
Charge
0
InChI
InChI=1S/C9H9BrFNO/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7,12H,4-5H2
InChIKey
IUBGLOJORVPFGQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)Br)F)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5547587
LogD (pH = 7.4)
1.1180996
Log P
2.2508678
Molar Refractivity
50.786
Polarizability
19.929625
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