Molecule

ID:36174

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2,10H2,1H3,(H2,11,12)
InChIKey
SOENBGCLPZAHLI-UHFFFAOYSA-N
Canonic Smiles
CCSc1cc(N)ccc1C(=O)N
Isomeric Smiles
c1(c(cc(cc1)N)SCC)C(=O)N
Calculated Properties
JChem
Acid pKa
14.724879
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.87433815
LogD (pH = 7.4)
0.87618375
Log P
0.8762073
Molar Refractivity
57.3935
Polarizability
21.030874
Polar Surface Area
69.11
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