Molecule

ID:118587

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂S
Molecular Mass
223.25166
Exact Mass
223.04154754
Charge
0
InChI
InChI=1S/C9H9N3O2S/c1-11-7-6(5(15)3-4-10-7)8(13)12(2)9(11)14/h3-4H,1-2H3,(H,10,15)
InChIKey
FNFQFYKJAHIZBR-UHFFFAOYSA-N
Canonic Smiles
Sc1ccnc2c1c(=O)n(c(=O)n2C)C
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)c(S)ccn2)C)C
Calculated Properties
JChem
Acid pKa
5.392441
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.033093613
LogD (pH = 7.4)
-1.0246687
Log P
0.304682
Molar Refractivity
57.9551
Polarizability
21.376879
Polar Surface Area
53.51
Rotatable Bonds
0
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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