Molecule

ID:18367

General Information
Structure
Molecular Formula
C₉H₁₂ClN₃O₂S
Molecular Mass
261.72848
Exact Mass
261.03387532
Charge
0
InChI
InChI=1S/C9H12ClN3O2S/c1-5-7(8(15)13(2)3)16-9(11-5)12-6(14)4-10/h4H2,1-3H3,(H,11,12,14)
InChIKey
FZXQXMAUQGRMHB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(n1)C)C(=O)N(C)C
Isomeric Smiles
c1(sc(nc1C)NC(=O)CCl)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
10.502009
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.65314066
LogD (pH = 7.4)
0.6528187
Log P
0.6531448
Molar Refractivity
63.6033
Polarizability
23.323128
Polar Surface Area
62.3
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