Molecule

ID:116562

General Information
Structure
Molecular Formula
C₉H₉N₃O₂S
Molecular Mass
223.25166
Exact Mass
223.04154754
Charge
0
InChI
InChI=1S/C9H9N3O2S/c10-11-8(13)5-12-6-3-1-2-4-7(6)15-9(12)14/h1-4H,5,10H2,(H,11,13)
InChIKey
XGSZDHKEBSXMHV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cn1c(=O)sc2c1cccc2
Isomeric Smiles
n1(c(=O)sc2c1cccc2)CC(=O)NN
Calculated Properties
JChem
Acid pKa
11.830931
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2269536
LogD (pH = 7.4)
0.22811592
Log P
0.22814554
Molar Refractivity
58.2143
Polarizability
22.061815
Polar Surface Area
75.43
Rotatable Bonds
2
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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