Molecule

ID:71897

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₆S
Molecular Mass
314.2895696
Exact Mass
314.05614998
Charge
0
InChI
InChI=1S/C11H9F3N6S/c12-11(13,14)9-16-6-3-1-2-4-7(6)19(9)5-8-17-18-10(21)20(8)15/h1-4H,5,15H2,(H,18,21)
InChIKey
FZVQLIXYZOKOBY-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1Cn1c2ccccc2nc1C(F)(F)F
Isomeric Smiles
n1(c(nnc1Cn1c(nc2c1cccc2)C(F)(F)F)S)N
Calculated Properties
JChem
Acid pKa
7.076078
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2575079
LogD (pH = 7.4)
0.8096398
Log P
1.2691495
Molar Refractivity
75.8046
Polarizability
27.300024
Polar Surface Area
74.55
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