Molecule

ID:95126

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂
Molecular Mass
186.1339096
Exact Mass
186.04048283
Charge
0
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)5-2-1-3-6-7(5)13-4-12-6/h1-4H,(H,12,13)
InChIKey
FKGDDNPWZXAZFJ-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc2c1nc[nH]2)(F)F
Isomeric Smiles
n1c[nH]c2c1c(ccc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.913863
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0530326
LogD (pH = 7.4)
2.1361382
Log P
2.1373525
Molar Refractivity
40.9422
Polarizability
15.722244
Polar Surface Area
28.68
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