Molecule

ID:114656

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₄O₂S
Molecular Mass
174.18104
Exact Mass
174.02114645
Charge
0
InChI
InChI=1S/C4H6N4O2S/c1-8-4(5-6-7-8)11-2-3(9)10/h2H2,1H3,(H,9,10)
InChIKey
SAKPCQKTTXWGQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnnn1C
Isomeric Smiles
c1(n(nnn1)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1275947
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5131798
LogD (pH = 7.4)
-3.625508
Log P
-0.16817173
Molar Refractivity
51.999
Polarizability
14.655741
Polar Surface Area
80.9
Rotatable Bonds
3
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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