Molecule

ID:114306

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂S
Molecular Mass
112.15296
Exact Mass
112.00951914
Charge
0
InChI
InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
InChIKey
YQQSRZSUGBETRS-UHFFFAOYSA-N
Canonic Smiles
Sc1cccnn1
Isomeric Smiles
n1ncccc1S
Calculated Properties
JChem
Acid pKa
7.020637
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.45100084
LogD (pH = 7.4)
-0.030077597
Log P
0.46346813
Molar Refractivity
32.0877
Polarizability
11.605239
Polar Surface Area
25.78
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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