Molecule

ID:68498

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂S
Molecular Mass
114.16884
Exact Mass
114.0251692
Charge
0
InChI
InChI=1S/C4H6N2S/c1-5-4-6-2-3-7-4/h2-3H,1H3,(H,5,6)
InChIKey
DWVCPSQPTSNMRX-UHFFFAOYSA-N
Canonic Smiles
CNc1nccs1
Isomeric Smiles
s1c(ncc1)NC
Calculated Properties
JChem
Acid pKa
16.856556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.77693695
LogD (pH = 7.4)
0.7889115
Log P
0.78906673
Molar Refractivity
30.9335
Polarizability
11.106026
Polar Surface Area
24.92
Rotatable Bonds
1
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