Molecule

ID:95420

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrFN₂O
Molecular Mass
261.0909032
Exact Mass
259.99605317
Charge
0
InChI
InChI=1S/C9H10BrFN2O/c10-5-6-12-9(14)13-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H2,12,13,14)
InChIKey
UNQLYVYTVKPOKI-UHFFFAOYSA-N
Canonic Smiles
BrCCNC(=O)Nc1ccc(cc1)F
Isomeric Smiles
N(c1ccc(cc1)F)C(=O)NCCBr
Calculated Properties
JChem
Acid pKa
13.886989
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.0937738
LogD (pH = 7.4)
2.0937736
Log P
2.0937738
Molar Refractivity
57.0376
Polarizability
20.768787
Polar Surface Area
41.13
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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