Molecule

ID:33669

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₂S
Molecular Mass
292.35674
Exact Mass
292.09939677
Charge
0
InChI
InChI=1S/C13H16N4O2S/c1-3-12-15-16-13(17(12)14)20-8-10-6-9(7-18)4-5-11(10)19-2/h4-7H,3,8,14H2,1-2H3
InChIKey
QTVIXRPBYVTZKL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1nnc(n1N)CC)C=O
Isomeric Smiles
n1(c(nnc1CC)SCc1c(ccc(c1)C=O)OC)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.24021
LogD (pH = 7.4)
1.2403177
Log P
1.2403191
Molar Refractivity
84.1326
Polarizability
29.941858
Polar Surface Area
83.03
Rotatable Bonds
6
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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