Molecule

ID:96039

General Information
Structure
Molecular Formula
C₉H₉BrFNO
Molecular Mass
246.0762632
Exact Mass
244.98515413
Charge
0
InChI
InChI=1S/C9H9BrFNO/c10-6-5-9(13)12-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H,12,13)
InChIKey
RRUOWJWFMUGSMF-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccccc1F
Isomeric Smiles
N(c1c(cccc1)F)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
11.951328
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3135097
LogD (pH = 7.4)
2.3134983
Log P
2.31351
Molar Refractivity
53.5735
Polarizability
19.595753
Polar Surface Area
29.1
Rotatable Bonds
3
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