Molecule

ID:116078

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-7-4-3-5-8-10(7)12-11(16-8)13(2)6-9(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
PIJQMJLUXFEBML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1sc2c(n1)c(C)ccc2)C
Isomeric Smiles
c1(nc2c(s1)cccc2C)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.677401
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9926424
LogD (pH = 7.4)
0.21784283
Log P
2.773431
Molar Refractivity
62.1564
Polarizability
24.55293
Polar Surface Area
53.43
Rotatable Bonds
3
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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