Molecule

ID:115148

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃S
Molecular Mass
261.29634
Exact Mass
261.04596422
Charge
0
InChI
InChI=1S/C13H11NO3S/c1-8-14-10(13(16)17-2)12(18-8)11(15)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
IHIDTJBBOHQPEF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1C(=O)c1ccccc1)C
Isomeric Smiles
c1(c(sc(n1)C)C(=O)c1ccccc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5362227
LogD (pH = 7.4)
2.5362232
Log P
2.5362232
Molar Refractivity
67.72
Polarizability
26.007586
Polar Surface Area
56.26
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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