Molecule

ID:117464

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃S₂
Molecular Mass
293.36134
Exact Mass
293.01803522
Charge
0
InChI
InChI=1S/C13H11NO3S2/c15-11(9-4-2-1-3-5-9)8-19-13-14-10(7-18-13)6-12(16)17/h1-5,7H,6,8H2,(H,16,17)
InChIKey
WUIGRDZVGZONNR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)SCC(=O)c1ccccc1
Isomeric Smiles
n1c(scc1CC(=O)O)SCC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.4937975
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8841497
LogD (pH = 7.4)
-0.4904185
Log P
2.8889928
Molar Refractivity
74.4835
Polarizability
28.756212
Polar Surface Area
67.26
Rotatable Bonds
6
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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