Molecule

ID:30926

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-7-8(6-12)14-9(10-7)11-2-4-13-5-3-11/h6H,2-5H2,1H3
InChIKey
MJRSIYGQMLZBIH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1sc(nc1C)N1CCOCC1
Isomeric Smiles
c1(nc(c(s1)C=O)C)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1821021
LogD (pH = 7.4)
1.1821434
Log P
1.1821439
Molar Refractivity
55.2024
Polarizability
20.32202
Polar Surface Area
42.43
Rotatable Bonds
2
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