Molecule

ID:42612

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀F₃N₃OS
Molecular Mass
277.2661096
Exact Mass
277.04966762
Charge
0
InChI
InChI=1S/C10H10F3N3OS/c11-7(8(12)13)3-5-18-10-6(9(17)16-14)2-1-4-15-10/h1-2,4H,3,5,14H2,(H,16,17)
InChIKey
WIKPOCQIYBVIRM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccnc1SCCC(=C(F)F)F
Isomeric Smiles
c1(C(=O)NN)c(nccc1)SCCC(=C(F)F)F
Calculated Properties
JChem
Acid pKa
12.859226
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1737168
LogD (pH = 7.4)
1.1744044
Log P
1.1744145
Molar Refractivity
75.8707
Polarizability
23.298248
Polar Surface Area
68.01
Rotatable Bonds
5
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