Molecule

ID:16516

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂S
Molecular Mass
159.1664
Exact Mass
159.01024742
Charge
0
InChI
InChI=1S/C4H5N3O2S/c5-4-7-6-2(10-4)1-3(8)9/h1H2,(H2,5,7)(H,8,9)
InChIKey
SJDNCVUWFRSPJC-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CC(=O)O
Isomeric Smiles
c1(sc(nn1)N)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2916915
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5745506
LogD (pH = 7.4)
-3.8095322
Log P
-0.38109088
Molar Refractivity
36.3477
Polarizability
12.845723
Polar Surface Area
89.1
Rotatable Bonds
2
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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