Molecule

ID:14103

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₄O₂S
Molecular Mass
174.18104
Exact Mass
174.02114645
Charge
0
InChI
InChI=1S/C4H6N4O2S/c5-8-2-6-7-4(8)11-1-3(9)10/h2H,1,5H2,(H,9,10)
InChIKey
OOZQXHIKVYNIET-UHFFFAOYSA-N
Canonic Smiles
Nn1cnnc1SCC(=O)O
Isomeric Smiles
c1(n(cnn1)N)SCC(=O)O
Calculated Properties
JChem
Molar Refractivity
43.5882
Polarizability
14.86811
Polar Surface Area
94.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
3.191464
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.9105215
LogD (pH = 7.4)
-5.044972
Log P
-1.7984892
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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