Molecule

ID:14104

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O₂S
Molecular Mass
188.20762
Exact Mass
188.03679652
Charge
0
InChI
InChI=1S/C5H8N4O2S/c1-3-7-8-5(9(3)6)12-2-4(10)11/h2,6H2,1H3,(H,10,11)
InChIKey
SMVVDLCFRZJOSF-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(n1N)SCC(=O)O
Isomeric Smiles
c1(n(c(nn1)C)N)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4091964
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.5843334
LogD (pH = 7.4)
-4.879079
Log P
-1.6752889
Molar Refractivity
48.0289
Polarizability
16.603006
Polar Surface Area
94.03
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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