Molecule

ID:114842

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂S₂
Molecular Mass
191.2314
Exact Mass
190.98231842
Charge
0
InChI
InChI=1S/C4H5N3O2S2/c5-3-6-7-4(11-3)10-1-2(8)9/h1H2,(H2,5,6)(H,8,9)
InChIKey
VCSGMDCNEWVILV-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SCC(=O)O
Isomeric Smiles
s1c(nnc1N)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1979642
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1978693
LogD (pH = 7.4)
-3.3633268
Log P
0.082732506
Molar Refractivity
44.0273
Polarizability
15.905486
Polar Surface Area
89.1
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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