Molecule

ID:116652

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂S
Molecular Mass
244.2361896
Exact Mass
244.02820389
Charge
0
InChI
InChI=1S/C10H7F3N2S/c11-10(12,13)7-2-1-3-8(6-7)15-5-4-14-9(15)16/h1-6H,(H,14,16)
InChIKey
FQMZFHKIYYCCAX-UHFFFAOYSA-N
Canonic Smiles
Sc1nccn1c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1(c(ncc1)S)c1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
7.215694
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.000488
LogD (pH = 7.4)
2.751116
Log P
3.1395
Molar Refractivity
67.4632
Polarizability
21.53463
Polar Surface Area
17.82
Rotatable Bonds
2
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