Molecule

ID:81602

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₃NO₂S
Molecular Mass
298.57344
Exact Mass
296.91848248
Charge
0
InChI
InChI=1S/C9H6Cl3NO2S/c1-4(14)7-5(2-3-16-7)13-9(15)6(10)8(11)12/h2-3H,1H3,(H,13,15)
InChIKey
LPLXMEBAYHCZKZ-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1ccsc1C(=O)C)Cl)Cl
Isomeric Smiles
N(c1c(scc1)C(=O)C)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.230169
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2310581
LogD (pH = 7.4)
3.2309978
Log P
3.2310588
Molar Refractivity
78.0523
Polarizability
25.0447
Polar Surface Area
46.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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