Molecule

ID:77039

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O₂S
Molecular Mass
240.28218
Exact Mass
240.06809664
Charge
0
InChI
InChI=1S/C9H12N4O2S/c1-3-4-6-10-11-9-13(6)12-5(2)7(16-9)8(14)15/h7H,3-4H2,1-2H3,(H,14,15)
InChIKey
IHVOPRZAGKZQMD-UHFFFAOYSA-N
Canonic Smiles
CC1=Nn2c(SC1C(=O)O)nnc2CCC
Isomeric Smiles
S1C(C(=O)O)C(=Nn2c1nnc2CCC)C
Calculated Properties
JChem
Acid pKa
2.7856653
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8808337
LogD (pH = 7.4)
-2.1454096
Log P
-1.8786985
Molar Refractivity
62.761
Polarizability
22.760754
Polar Surface Area
80.37
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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