Molecule

ID:36448

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂S
Molecular Mass
286.3159296
Exact Mass
286.07515409
Charge
0
InChI
InChI=1S/C13H13F3N2S/c1-12(2)6-7-18(11(19)17-12)10-5-3-4-9(8-10)13(14,15)16/h3-8H,1-2H3,(H,17,19)
InChIKey
YYIUOUBMCUOXSR-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1cccc(c1)C(F)(F)F
Isomeric Smiles
C1(=NC(C=CN1c1cc(C(F)(F)F)ccc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.4248857
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2679453
LogD (pH = 7.4)
3.5672576
Log P
4.2421722
Molar Refractivity
73.2877
Polarizability
26.38621
Polar Surface Area
15.6
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