Molecule

ID:69481

General Information
Structure
Loading...
Molecular Formula
C₃H₄N₂S
Molecular Mass
100.14226
Exact Mass
100.00951914
Charge
0
InChI
InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
InChIKey
RAIPHJJURHTUIC-UHFFFAOYSA-N
Canonic Smiles
Nc1nccs1
Isomeric Smiles
s1c(ncc1)N
Calculated Properties
JChem
LogD (pH = 7.4)
0.49
LogD (pH = 5.5)
0.36
Log P
0.49
Rotatable Bonds
0
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
5.09
Polar Surface Area
38.91
Polarizability
9.37
Molar Refractivity
25.44
LOG S
-0.72
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...