Molecule

ID:42586

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂OS
Molecular Mass
218.70374
Exact Mass
218.02806166
Charge
0
InChI
InChI=1S/C8H11ClN2OS/c1-8(2,5-9)6(12)11-7-10-3-4-13-7/h3-4H,5H2,1-2H3,(H,10,11,12)
InChIKey
RXSYBUDYQXFLKA-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1nccs1)(C)C
Isomeric Smiles
N(c1nccs1)C(=O)C(CCl)(C)C
Calculated Properties
JChem
Acid pKa
10.701404
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4273524
LogD (pH = 7.4)
2.42715
Log P
2.427356
Molar Refractivity
54.1308
Polarizability
20.440275
Polar Surface Area
41.99
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