Molecule

ID:98211

General Information
Structure
MolImage
Molecular Formula
C₆H₇F₅N₂S
Molecular Mass
234.190196
Exact Mass
234.02501033
Charge
0
InChI
InChI=1S/C6H7F5N2S/c7-14(8,9,10,11)4-1-2-5(12)6(13)3-4/h1-3H,12-13H2
InChIKey
UIJLRAJFHPRCAD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1N)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(cc1)N)N)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
18.219242
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3626688
LogD (pH = 7.4)
2.3627985
Log P
2.3628
Molar Refractivity
48.1374
Polarizability
16.346506
Polar Surface Area
52.04
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