Molecule

ID:95658

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClF₃N₃O₃S
Molecular Mass
383.7738296
Exact Mass
383.03182463
Charge
0
InChI
InChI=1S/C13H13ClF3N3O3S/c1-7-11(12(14)20(2)18-7)24(21,22)19-9-4-8(13(15,16)17)5-10(6-9)23-3/h4-6,19H,1-3H3
InChIKey
XCYRTFBAOZOARX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)C(F)(F)F)NS(=O)(=O)c1c(C)nn(c1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1cc(cc(c1)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.015534
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9585497
LogD (pH = 7.4)
1.2329817
Log P
2.0593739
Molar Refractivity
93.6279
Polarizability
31.432661
Polar Surface Area
73.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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