Molecule

ID:14589

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₄S
Molecular Mass
289.73528
Exact Mass
289.01755655
Charge
0
InChI
InChI=1S/C11H12ClNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)
InChIKey
JXMXHRZHMZMBDK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
2.9453485
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.78570694
LogD (pH = 7.4)
-1.75432
Log P
1.7264105
Molar Refractivity
66.185
Polarizability
26.621895
Polar Surface Area
74.68
Rotatable Bonds
2
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