Molecule

ID:116630

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃N₅OS
Molecular Mass
313.2584496
Exact Mass
313.0245155
Charge
0
InChI
InChI=1S/C11H6F3N5OS/c12-11(13,14)20-7-3-1-6(2-4-7)19-9-8(17-18-19)10(21)16-5-15-9/h1-5H,(H,15,16,21)
InChIKey
UZWLJRGMVXHWHY-UHFFFAOYSA-N
Canonic Smiles
Sc1ncnc2c1nnn2c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
n1(nnc2c1ncnc2S)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
7.2588253
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.6384234
LogD (pH = 7.4)
3.290279
Log P
3.6456447
Molar Refractivity
66.7429
Polarizability
26.552923
Polar Surface Area
65.72
Rotatable Bonds
3
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