Molecule

ID:124181

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c1-6(12)4-11-5-10-7-2-3-14-8(7)9(11)13/h2-3,5H,4H2,1H3
InChIKey
ZBATUWIFHGBGTJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cn1cnc2c(c1=O)scc2
Isomeric Smiles
c12c(=O)n(cnc1ccs2)CC(=O)C
Calculated Properties
JChem
Acid pKa
18.782364
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.66878635
LogD (pH = 7.4)
0.6689065
Log P
0.66890806
Molar Refractivity
54.3217
Polarizability
19.350979
Polar Surface Area
49.74
Rotatable Bonds
2
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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