Molecule

ID:36565

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₂S₂
Molecular Mass
334.3372696
Exact Mass
334.0057542
Charge
0
InChI
InChI=1S/C12H9F3N2O2S2/c13-12(14,15)6-3-1-2-4-7(6)16-9(18)5-8-10(19)17-11(20)21-8/h1-4,8H,5H2,(H,16,18)(H,17,19,20)
InChIKey
CRKHVKUYGUJFBJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1C(F)(F)F)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(C(F)(F)F)cccc1)S
Calculated Properties
JChem
Acid pKa
5.6224203
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6211793
LogD (pH = 7.4)
1.7814099
Log P
2.8423536
Molar Refractivity
76.7686
Polarizability
28.24384
Polar Surface Area
58.53
Rotatable Bonds
4
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