Molecule

ID:11526

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂S
Molecular Mass
264.34334
Exact Mass
264.09324876
Charge
0
InChI
InChI=1S/C13H16N2O2S/c1-3-11(12(16)17)18-13-14-9-7-5-6-8-10(9)15(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,16,17)
InChIKey
JYHMGYVPBMLDQO-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nc2c(n1CC)cccc2
Isomeric Smiles
c1(nc2c(n1CC)cccc2)SC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.6518502
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0938075
LogD (pH = 7.4)
0.39626947
Log P
2.8559453
Molar Refractivity
72.0961
Polarizability
29.189066
Polar Surface Area
55.12
Rotatable Bonds
5
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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