Molecule

ID:123754

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃S
Molecular Mass
224.23642
Exact Mass
224.02556313
Charge
0
InChI
InChI=1S/C9H8N2O3S/c1-14-7(12)4-11-5-10-6-2-3-15-8(6)9(11)13/h2-3,5H,4H2,1H3
InChIKey
YEFDVYILYCUXMH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cn1cnc2c(c1=O)scc2
Isomeric Smiles
c12c(=O)n(cnc1ccs2)CC(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.48512506
LogD (pH = 7.4)
0.48517594
Log P
0.4851766
Molar Refractivity
55.5397
Polarizability
20.107363
Polar Surface Area
58.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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