Molecule

ID:54198

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
InChIKey
CZRHEROEPICLRO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(nc1S)C
Isomeric Smiles
c1c(nc(c(c1C)C#N)S)C
Calculated Properties
JChem
Acid pKa
7.2018948
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.935906
LogD (pH = 7.4)
1.5577965
Log P
1.9441259
Molar Refractivity
47.5787
Polarizability
17.85038
Polar Surface Area
36.68
Rotatable Bonds
0
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