Molecule

ID:11744

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₅N₂
Molecular Mass
198.093436
Exact Mass
198.02163921
Charge
0
InChI
InChI=1S/C6H3F5N2/c7-2-1-13-5(12)4(8)3(2)6(9,10)11/h1H,(H2,12,13)
InChIKey
WCQXOZYOPSARGE-UHFFFAOYSA-N
Canonic Smiles
Fc1cnc(c(c1C(F)(F)F)F)N
Isomeric Smiles
c1(cnc(c(c1C(F)(F)F)F)N)F
Calculated Properties
JChem
Acid pKa
18.397932
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6843289
LogD (pH = 7.4)
1.6843569
Log P
1.6843573
Molar Refractivity
35.3215
Polarizability
11.8650255
Polar Surface Area
38.91
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
References
Bioactivity
Navigation