Molecule

ID:117243

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₃S
Molecular Mass
288.32168
Exact Mass
288.05686325
Charge
0
InChI
InChI=1S/C14H12N2O3S/c17-12(8-4-2-1-3-5-8)16-14-15-11-9(13(18)19)6-7-10(11)20-14/h1-5,9H,6-7H2,(H,18,19)(H,15,16,17)
InChIKey
NHLKZTYVPMLBOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCc2c1nc(s2)NC(=O)c1ccccc1
Isomeric Smiles
c12nc(NC(=O)c3ccccc3)sc2CCC1C(=O)O
Calculated Properties
JChem
Acid pKa
3.6111
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.272154
LogD (pH = 7.4)
-0.18599263
Log P
3.1568933
Molar Refractivity
74.9604
Polarizability
27.94353
Polar Surface Area
79.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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