Molecule

ID:64486

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O₂S
Molecular Mass
144.15176
Exact Mass
143.99934838
Charge
0
InChI
InChI=1S/C4H4N2O2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H2,5,6)(H,7,8)
InChIKey
ZFMRDDYYJJCBKC-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(s1)C(=O)O
Isomeric Smiles
c1(sc(nc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1915874
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1851221
LogD (pH = 7.4)
-2.8495324
Log P
-0.029095417
Molar Refractivity
32.4804
Polarizability
11.804813
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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