Molecule

ID:11157

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-13-9-5-3-2-4-8(9)12-11(13)16-7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
LOQYCXQYJMKVRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc2c(n1C)cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.722849
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1427838
LogD (pH = 7.4)
-0.56008863
Log P
1.8035403
Molar Refractivity
62.9306
Polarizability
25.502989
Polar Surface Area
55.12
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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