Molecule
ID:77032
General Information
Molecular Formula
C₆H₆N₄O₂S
Molecular Mass
198.20244
Exact Mass
198.02114645
Charge
0
InChI
InChI=1S/C6H6N4O2S/c11-5(12)1-4-2-13-6-8-7-3-10(6)9-4/h3H,1-2H2,(H,11,12)
InChIKey
JUBZSRSNXLMOKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=Nn2c(SC1)nnc2
Isomeric Smiles
S1CC(=Nn2c1nnc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.601182
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.2578776
LogD (pH = 7.4)
-3.5443165
Log P
-3.2547314
Molar Refractivity
49.4564
Polarizability
17.380823
Polar Surface Area
80.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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