Molecule

ID:101256

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c1-3-16-13(15)12-11(14-9(2)17-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey
UHLMXNFHHFDVPW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1c1ccccc1)C
Isomeric Smiles
c1(c(nc(s1)C)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2808995
LogD (pH = 7.4)
3.2809033
Log P
3.2809033
Molar Refractivity
67.0293
Polarizability
27.095592
Polar Surface Area
39.19
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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