Molecule

ID:81256

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O₂S₂
Molecular Mass
331.84146
Exact Mass
331.02159638
Charge
0
InChI
InChI=1S/C12H14ClN3O2S2/c1-8-11(12(13)16(2)14-8)20(17,18)15-9-6-4-5-7-10(9)19-3/h4-7,15H,1-3H3
InChIKey
MQBBIUORJVTUEG-UHFFFAOYSA-N
Canonic Smiles
CSc1ccccc1NS(=O)(=O)c1c(C)nn(c1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1c(cccc1)SC
Calculated Properties
JChem
Acid pKa
5.9079165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.843024
LogD (pH = 7.4)
1.1187222
Log P
1.9674138
Molar Refractivity
93.9499
Polarizability
32.41759
Polar Surface Area
63.99
Rotatable Bonds
3
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