Molecule

ID:43212

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-3-15-10(14)7-4-5-8-9(6-7)16-11(12)13(8)2/h4-6,12H,3H2,1-2H3
InChIKey
GIYHAFRYFUOTJJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc2c(c1)sc(=N)n2C
Isomeric Smiles
c1(=N)n(c2c(s1)cc(C(=O)OCC)cc2)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2197866
LogD (pH = 7.4)
2.3815496
Log P
2.3840604
Molar Refractivity
76.1882
Polarizability
24.46846
Polar Surface Area
53.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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