Molecule

ID:39922

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃N₃OS
Molecular Mass
301.2875096
Exact Mass
301.04966762
Charge
0
InChI
InChI=1S/C12H10F3N3OS/c1-6-9(10(19)18-16)20-11(17-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,16H2,1H3,(H,18,19)
InChIKey
GTNNCFHYKFAPEM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)c1sc(c(n1)C)C(=O)NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.557839
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.352036
LogD (pH = 7.4)
2.3526237
Log P
2.3526316
Molar Refractivity
80.2798
Polarizability
25.628887
Polar Surface Area
68.01
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