Molecule

ID:34867

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-4-16-11(15)8-5(2)7-9(14)12-6(3)13-10(7)17-8/h4H2,1-3H3,(H,12,13,14)
InChIKey
USANWBIBDSRZOM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C
Isomeric Smiles
c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)C
Calculated Properties
JChem
Acid pKa
9.533563
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7259439
LogD (pH = 7.4)
1.7232162
Log P
1.7260242
Molar Refractivity
65.2548
Polarizability
23.666534
Polar Surface Area
67.76
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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