Molecule

ID:7732

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂OS
Molecular Mass
236.2141896
Exact Mass
236.02311851
Charge
0
InChI
InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15)
InChIKey
BZHZAGDMGSMJNO-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(nc1)OCC(F)(F)F
Isomeric Smiles
c1c(ncc(c1)C(=S)N)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
11.607758
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8878592
LogD (pH = 7.4)
1.8879884
Log P
1.8879658
Molar Refractivity
53.1972
Polarizability
19.385939
Polar Surface Area
48.14
Rotatable Bonds
4
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