Molecule
ID:115938
General Information
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-3-15-10(14)9-8(2)12-11(16-9)13-6-4-5-7-13/h4-7H,3H2,1-2H3
InChIKey
WZMFHZGFBDLDTG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)n1cccc1
Isomeric Smiles
c1(sc(c(n1)C)C(=O)OCC)n1cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6354976
LogD (pH = 7.4)
2.6355
Log P
2.6355
Molar Refractivity
71.6416
Polarizability
23.50669
Polar Surface Area
44.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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