Molecule

ID:14557

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O₂S
Molecular Mass
240.28218
Exact Mass
240.06809664
Charge
0
InChI
InChI=1S/C9H12N4O2S/c1-4-13-5-6(10-8(13)16)11(2)9(15)12(3)7(5)14/h4H2,1-3H3,(H,10,16)
InChIKey
LZIKZZKYKIJBLT-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nc2c1c(=O)n(C)c(=O)n2C
Isomeric Smiles
c12c(n(c(=O)n(c2=O)C)C)nc(n1CC)S
Calculated Properties
JChem
Acid pKa
7.5984406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.58530086
LogD (pH = 7.4)
0.38575894
Log P
0.58861953
Molar Refractivity
62.0629
Polarizability
22.753225
Polar Surface Area
58.44
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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