Molecule

ID:27986

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉Cl₂N₃OS
Molecular Mass
290.16896
Exact Mass
288.98433828
Charge
0
InChI
InChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-8-3-2-6(11)4-7(8)12/h2-4H,5H2,1H3,(H,14,17)
InChIKey
FRYCNHDBALZXSY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)OCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)Cl)Cl)S)C
Calculated Properties
JChem
Acid pKa
6.8164635
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7238119
LogD (pH = 7.4)
2.1175923
Log P
2.743515
Molar Refractivity
71.6212
Polarizability
27.0528
Polar Surface Area
39.94
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