Molecule

ID:44046

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃N₃O₂
Molecular Mass
231.1314696
Exact Mass
231.02556104
Charge
0
InChI
InChI=1S/C8H4F3N3O2/c9-8(10,11)5-1-2-6-12-3-7(14(15)16)13(6)4-5/h1-4H
InChIKey
IBQLEURBIDJSIC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc2n1cc(cc2)C(F)(F)F
Isomeric Smiles
c1(n2cc(C(F)(F)F)ccc2nc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6664106
LogD (pH = 7.4)
1.6666698
Log P
1.6666731
Molar Refractivity
48.4881
Polarizability
16.69426
Polar Surface Area
63.12
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