Molecule

ID:34435

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O₂S
Molecular Mass
188.20762
Exact Mass
188.03679652
Charge
0
InChI
InChI=1S/C5H8N4O2S/c1-9-5(6-7-8-9)12-3-2-4(10)11/h2-3H2,1H3,(H,10,11)
InChIKey
DCMWNNYAWPGTDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nnnn1C
Isomeric Smiles
n1(c(nnn1)SCCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4642282
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7496443
LogD (pH = 7.4)
-3.1093674
Log P
0.27639693
Molar Refractivity
56.6
Polarizability
16.457573
Polar Surface Area
80.9
Rotatable Bonds
4
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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