Molecule

ID:35476

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂S
Molecular Mass
211.24096
Exact Mass
211.04154754
Charge
0
InChI
InChI=1S/C8H9N3O2S/c1-3-13-8(12)10-7-6(4-9)5(2)11-14-7/h3H2,1-2H3,(H,10,12)
InChIKey
LAUBIZYDCJAKOB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Nc1snc(c1C#N)C
Isomeric Smiles
c1(c(c(ns1)C)C#N)NC(=O)OCC
Calculated Properties
JChem
Acid pKa
10.881551
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3100725
LogD (pH = 7.4)
1.3099942
Log P
1.3101311
Molar Refractivity
52.7072
Polarizability
19.272593
Polar Surface Area
75.01
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