Molecule

ID:9222

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂O₂
Molecular Mass
180.0847296
Exact Mass
180.01466201
Charge
0
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1-2H,(H,10,11,12)
InChIKey
MRXNHQUYKAKAAG-UHFFFAOYSA-N
Canonic Smiles
FC(C1C=NC(=O)NC1=O)(F)F
Isomeric Smiles
C(F)(F)(F)C1C(=O)NC(=O)N=C1
Calculated Properties
JChem
Acid pKa
5.529716
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.43795523
LogD (pH = 7.4)
-1.8293568
Log P
-0.15474516
Molar Refractivity
30.5913
Polarizability
11.206759
Polar Surface Area
58.53
Rotatable Bonds
1
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