Molecule

ID:26366

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c1-8-3-5-9(6-4-8)10-7-17-12(14)11(10)13(15)16-2/h3-7H,14H2,1-2H3
InChIKey
MREFUXQLNNUUNV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)scc1c1ccc(cc1)C
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.607979
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9048815
LogD (pH = 7.4)
3.9048815
Log P
3.9048815
Molar Refractivity
69.2268
Polarizability
27.257381
Polar Surface Area
52.32
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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