Molecule

ID:113625

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂OS₂
Molecular Mass
296.79566
Exact Mass
295.9844826
Charge
0
InChI
InChI=1S/C12H9ClN2OS2/c13-7-1-3-8(4-2-7)15-11(16)10-9(5-6-18-10)14-12(15)17/h1-4H,5-6H2,(H,14,17)
InChIKey
NLAMPTDRQZUCMS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1c(S)nc2c(c1=O)SCC2
Isomeric Smiles
n1(c(=O)c2c(nc1S)CCS2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
5.9157834
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.117856
LogD (pH = 7.4)
2.253231
Log P
3.2471275
Molar Refractivity
78.8586
Polarizability
29.661577
Polar Surface Area
32.67
Rotatable Bonds
1
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