Molecule

ID:73590

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄O₂S
Molecular Mass
244.31394
Exact Mass
244.09939677
Charge
0
InChI
InChI=1S/C9H16N4O2S/c1-9(2,3)15-8(14)10-5-6-11-12-7(16)13(6)4/h5H2,1-4H3,(H,10,14)(H,12,16)
InChIKey
LPNDBGSFUXFDQF-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1nnc(n1C)S
Isomeric Smiles
n1c(n(c(n1)CNC(=O)OC(C)(C)C)C)S
Calculated Properties
JChem
Acid pKa
7.7712307
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5842197
LogD (pH = 7.4)
0.4394297
Log P
0.5864897
Molar Refractivity
64.2822
Polarizability
24.11308
Polar Surface Area
69.04
Rotatable Bonds
4
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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