Molecule

ID:122772

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂S
Molecular Mass
158.17834
Exact Mass
158.01499844
Charge
0
InChI
InChI=1S/C5H6N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h1-2,6H,3H2,(H,8,9)
InChIKey
UGZFQKKKGOPZMG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccsc1=N
Isomeric Smiles
c1(=N)n(CC(=O)O)ccs1
Calculated Properties
JChem
Acid pKa
2.5205956
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4159964
LogD (pH = 7.4)
-1.6563476
Log P
-1.4139717
Molar Refractivity
48.7828
Polarizability
14.523005
Polar Surface Area
64.39
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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