Molecule
ID:121009
General Information
Molecular Formula
C₈H₈N₄O₂S
Molecular Mass
224.23972
Exact Mass
224.03679652
Charge
0
InChI
InChI=1S/C8H8N4O2S/c1-4-5(6(13)14)3-9-7-10-8(15-2)11-12(4)7/h3H,1-2H3,(H,13,14)
InChIKey
OEOGIDTWVCBLDN-UHFFFAOYSA-N
Canonic Smiles
CSc1nn2c(n1)ncc(c2C)C(=O)O
Isomeric Smiles
n12c(nc(n2)SC)ncc(c1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.475542
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.63849455
LogD (pH = 7.4)
-2.005852
Log P
1.3766999
Molar Refractivity
68.7157
Polarizability
20.653177
Polar Surface Area
80.38
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
No Data Available
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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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