Molecule

ID:67084

General Information
Structure
MolImage
Molecular Formula
C₆H₂ClF₃N₄
Molecular Mass
222.5550896
Exact Mass
221.99200842
Charge
0
InChI
InChI=1S/C6H2ClF3N4/c7-3-2-1-11-14-4(2)13-5(12-3)6(8,9)10/h1H,(H,11,12,13,14)
InChIKey
SNIVBXKAXKSWQE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(nc2c1cn[nH]2)C(F)(F)F
Isomeric Smiles
c1(nc2c(c(n1)Cl)cn[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.69019
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2330778
LogD (pH = 7.4)
2.21227
Log P
2.2333574
Molar Refractivity
44.1907
Polarizability
15.685941
Polar Surface Area
54.46
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