Molecule

ID:101992

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-3-17-12(16)10-9(13)7-4-5-8(6(2)15)14-11(7)18-10/h4-5H,3,13H2,1-2H3
InChIKey
YUSVJLGKJRYGMF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1N)ccc(n2)C(=O)C
Isomeric Smiles
c1(sc2c(c1N)ccc(n2)C(=O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
14.791487
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2563565
LogD (pH = 7.4)
2.2563565
Log P
2.2563565
Molar Refractivity
68.483
Polarizability
26.136158
Polar Surface Area
82.28
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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