Molecule

ID:117459

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O₃S
Molecular Mass
310.75604
Exact Mass
310.0178909
Charge
0
InChI
InChI=1S/C13H11ClN2O3S/c14-9-3-1-8(2-4-9)12(19)16-13-15-10(7-20-13)5-6-11(17)18/h1-4,7H,5-6H2,(H,17,18)(H,15,16,19)
InChIKey
KJBGPAFXRLVNCD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc(n1)NC(=O)c1ccc(cc1)Cl
Isomeric Smiles
c1(NC(=O)c2ccc(cc2)Cl)nc(cs1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5850132
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0584419
LogD (pH = 7.4)
-0.3836553
Log P
2.968451
Molar Refractivity
76.5628
Polarizability
28.769112
Polar Surface Area
79.29
Rotatable Bonds
5
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