Molecule

ID:84441

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₅S
Molecular Mass
219.26626
Exact Mass
219.05786631
Charge
0
InChI
InChI=1S/C9H9N5S/c1-15-9-13-7(12-8(10)14-9)6-2-4-11-5-3-6/h2-5H,1H3,(H2,10,12,13,14)
InChIKey
WGDAEWQPJSGFPO-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)c1ccncc1
Isomeric Smiles
n1c(nc(nc1SC)N)c1ccncc1
Calculated Properties
JChem
Acid pKa
15.473928
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0448155
LogD (pH = 7.4)
2.049275
Log P
2.049332
Molar Refractivity
73.1271
Polarizability
23.08921
Polar Surface Area
77.58
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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