Molecule

ID:41563

General Information
Structure
Molecular Formula
C₉H₉BrFNO₂
Molecular Mass
262.0756632
Exact Mass
260.98006875
Charge
0
InChI
InChI=1S/C9H9BrFNO2/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
QHKWNVXSQJZRJG-UHFFFAOYSA-N
Canonic Smiles
NC(c1cc(Br)ccc1F)CC(=O)O
Isomeric Smiles
c1(C(CC(=O)O)N)c(ccc(c1)Br)F
Calculated Properties
JChem
Acid pKa
2.5745432
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4778152
LogD (pH = 7.4)
-0.4825067
Log P
-0.4776646
Molar Refractivity
52.8248
Polarizability
20.59386
Polar Surface Area
63.32
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