Molecule

ID:115965

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-7-3-4-10(17-2)8(5-7)13-12-14-9(6-18-12)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
QEZXCJCWQSJVRO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Nc1scc(n1)C(=O)O)C
Isomeric Smiles
c1(nc(sc1)Nc1c(ccc(c1)C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9249227
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5704961
LogD (pH = 7.4)
-0.0468729
Log P
3.1553977
Molar Refractivity
67.6145
Polarizability
25.535799
Polar Surface Area
71.45
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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