Molecule

ID:72106

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₂S
Molecular Mass
296.77252
Exact Mass
296.03862635
Charge
0
InChI
InChI=1S/C13H13ClN2O2S/c1-8(14)12(17)16-13-15-11(7-19-13)9-3-5-10(18-2)6-4-9/h3-8H,1-2H3,(H,15,16,17)
InChIKey
JPJKAJDVTKXUSZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1csc(n1)NC(=O)C(Cl)C
Isomeric Smiles
c1(nc(cs1)c1ccc(cc1)OC)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.559473
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5355077
LogD (pH = 7.4)
3.5352256
Log P
3.5355115
Molar Refractivity
76.0772
Polarizability
30.135366
Polar Surface Area
51.22
Rotatable Bonds
4
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