Molecule

ID:44833

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
InChIKey
WXQMROLQWGTVBM-UHFFFAOYSA-N
Canonic Smiles
CSc1nccc(n1)C(=O)C
Isomeric Smiles
n1c(nccc1C(=O)C)SC
Calculated Properties
JChem
Acid pKa
14.666427
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3002342
LogD (pH = 7.4)
1.3002365
Log P
1.3002365
Molar Refractivity
45.458
Polarizability
17.211004
Polar Surface Area
42.85
Rotatable Bonds
2
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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