Molecule

ID:115892

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂S
Molecular Mass
249.28894
Exact Mass
249.05719761
Charge
0
InChI
InChI=1S/C11H11N3O2S/c1-7-3-2-4-9(12-7)14-11-13-8(6-17-11)5-10(15)16/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14)
InChIKey
LMCGYFZNTMIEQB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1cccc(n1)C
Isomeric Smiles
c1(nc(CC(=O)O)cs1)Nc1nc(ccc1)C
Calculated Properties
JChem
Acid pKa
3.8166814
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.35202762
LogD (pH = 7.4)
-0.9172188
Log P
0.49002847
Molar Refractivity
62.9096
Polarizability
23.967081
Polar Surface Area
75.11
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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