Molecule

ID:27082

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₄S
Molecular Mass
318.7765
Exact Mass
318.04410565
Charge
0
InChI
InChI=1S/C12H15ClN2O4S/c13-9-12(16)14-10-1-3-11(4-2-10)20(17,18)15-5-7-19-8-6-15/h1-4H,5-9H2,(H,14,16)
InChIKey
WPIYLAAPCNFQDJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
12.70995
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5831824
LogD (pH = 7.4)
0.5831804
Log P
0.58318245
Molar Refractivity
76.7
Polarizability
29.782417
Polar Surface Area
75.71
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