Molecule

ID:36559

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄S
Molecular Mass
265.28504
Exact Mass
265.04087884
Charge
0
InChI
InChI=1S/C12H11NO4S/c14-10-6-9(18-7-11(15)16)12(17)13(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKey
YTNPLWOAHMUJEA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSC1CC(=O)N(C1=O)c1ccccc1
Isomeric Smiles
C1C(=O)N(C(=O)C1SCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7167304
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0121665
LogD (pH = 7.4)
-2.528179
Log P
0.7704766
Molar Refractivity
65.3041
Polarizability
25.569986
Polar Surface Area
74.68
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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