Molecule
ID:53835
General Information
Molecular Formula
C₆H₉ClN₂O₂S
Molecular Mass
208.66586
Exact Mass
208.00732622
Charge
0
InChI
InChI=1S/C6H8N2O2S.ClH/c1-2-10-5(9)4-3-8-6(7)11-4;/h3H,2H2,1H3,(H2,7,8);1H
InChIKey
SQNIBACOPWYWND-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(s1)N.Cl
Isomeric Smiles
c1(cnc(s1)N)C(=O)OCC.Cl
Calculated Properties
JChem
Acid pKa
15.218181
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.97925824
LogD (pH = 7.4)
0.98007655
Log P
0.980087
Molar Refractivity
41.9981
Polarizability
15.644987
Polar Surface Area
65.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...