Molecule

ID:85335

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₂S
Molecular Mass
296.34368
Exact Mass
296.06194863
Charge
0
InChI
InChI=1S/C16H12N2O2S/c1-11-5-7-12(8-6-11)21-15-13(10-19)16(20)18-9-3-2-4-14(18)17-15/h2-10H,1H3
InChIKey
GYKYZYWLXBRKOU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Sc2ccc(cc2)C)nc2n(c1=O)cccc2
Isomeric Smiles
n12c(nc(c(c1=O)C=O)Sc1ccc(cc1)C)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.894503
LogD (pH = 7.4)
2.894503
Log P
2.894503
Molar Refractivity
95.1009
Polarizability
31.548868
Polar Surface Area
49.74
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
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Molecule Details
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References
Bioactivity
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