Molecule

ID:114523

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₃S
Molecular Mass
288.32168
Exact Mass
288.05686325
Charge
0
InChI
InChI=1S/C14H12N2O3S/c1-8-12(13(17)18)20-14-15-11(7-16(8)14)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,17,18)
InChIKey
YVGSXXYSEUJPIS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cn2c(n1)sc(c2C)C(=O)O
Isomeric Smiles
c12n(c(c(s1)C(=O)O)C)cc(n2)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
2.8239517
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.0735837
LogD (pH = 7.4)
-1.2386806
Log P
1.6025932
Molar Refractivity
86.9298
Polarizability
29.562372
Polar Surface Area
63.83
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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