Molecule

ID:57729

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKey
DEVMOFPQIPHPDM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nnc([nH]1)S
Isomeric Smiles
[nH]1c(nnc1S)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
8.527434
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9006941
LogD (pH = 7.4)
2.8705812
Log P
2.901095
Molar Refractivity
67.0181
Polarizability
21.362267
Polar Surface Area
41.57
Rotatable Bonds
1
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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