Molecule

ID:12591

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₃S
Molecular Mass
293.3415
Exact Mass
293.08341236
Charge
0
InChI
InChI=1S/C13H15N3O3S/c1-3-16-12(9-4-6-10(19-2)7-5-9)14-15-13(16)20-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKey
FJBCBLNPKJYVRU-UHFFFAOYSA-N
Canonic Smiles
CCn1c(SCC(=O)O)nnc1c1ccc(cc1)OC
Isomeric Smiles
n1nc(n(c1SCC(=O)O)CC)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7870972
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.10261756
LogD (pH = 7.4)
-1.4489526
Log P
1.8210237
Molar Refractivity
88.9035
Polarizability
29.941721
Polar Surface Area
77.24
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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