Molecule

ID:30426

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂OS
Molecular Mass
266.74654
Exact Mass
266.02806166
Charge
0
InChI
InChI=1S/C12H11ClN2OS/c1-8-11(9-5-3-2-4-6-9)15-12(17-8)14-10(16)7-13/h2-6H,7H2,1H3,(H,14,15,16)
InChIKey
ZBFWXJNAOAVBML-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(n1)c1ccccc1)C
Isomeric Smiles
c1(nc(c(s1)C)c1ccccc1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.681352
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.770276
LogD (pH = 7.4)
3.7700634
Log P
3.7702792
Molar Refractivity
70.1764
Polarizability
27.523657
Polar Surface Area
41.99
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