Molecule

ID:22215

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃OS
Molecular Mass
219.26296
Exact Mass
219.04663292
Charge
0
InChI
InChI=1S/C10H9N3OS/c1-6-9(7(2)14)15-10(13-6)8-5-11-3-4-12-8/h3-5H,1-2H3
InChIKey
WYYZMBREQMJYKK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sc(nc1C)c1cnccn1
Isomeric Smiles
c1cncc(n1)c1nc(c(s1)C(=O)C)C
Calculated Properties
JChem
Acid pKa
14.606377
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.42876956
LogD (pH = 7.4)
0.42877138
Log P
0.42877144
Molar Refractivity
66.4606
Polarizability
22.13967
Polar Surface Area
55.74
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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