Molecule

ID:77031

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₂S
Molecular Mass
198.20244
Exact Mass
198.02114645
Charge
0
InChI
InChI=1S/C6H6N4O2S/c1-3-4(5(11)12)13-6-8-7-2-10(6)9-3/h2,4H,1H3,(H,11,12)
InChIKey
HTUFXCBRTLINOV-UHFFFAOYSA-N
Canonic Smiles
CC1=Nn2c(SC1C(=O)O)nnc2
Isomeric Smiles
S1C(C(=O)O)C(=Nn2c1nnc2)C
Calculated Properties
JChem
Acid pKa
2.3429506
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.1610699
LogD (pH = 7.4)
-3.4491887
Log P
-3.1574364
Molar Refractivity
49.0924
Polarizability
17.382973
Polar Surface Area
80.37
Rotatable Bonds
1
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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