Molecule

ID:36705

General Information
Structure
Molecular Formula
C₅H₆N₄O₂S
Molecular Mass
186.19174
Exact Mass
186.02114645
Charge
0
InChI
InChI=1S/C5H6N4O2S/c6-4-7-2-8-5(9-4)12-1-3(10)11/h2H,1H2,(H,10,11)(H2,6,7,8,9)
InChIKey
FUMGCWBUHRJMSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ncnc(n1)N
Isomeric Smiles
n1cnc(nc1N)SCC(=O)O
Calculated Properties
JChem
Acid pKa
2.1931648
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.4937923
LogD (pH = 7.4)
-3.3173666
Log P
-0.6987643
Molar Refractivity
46.1051
Polarizability
16.241453
Polar Surface Area
101.99
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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