Molecule

ID:71868

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₇S
Molecular Mass
247.27966
Exact Mass
247.06401432
Charge
0
InChI
InChI=1S/C9H9N7S/c10-16-8(12-13-9(16)17)5-15-7-4-2-1-3-6(7)11-14-15/h1-4H,5,10H2,(H,13,17)
InChIKey
HFQSAQYYNLUEKH-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1Cn1nnc2c1cccc2
Isomeric Smiles
n1(c(nnc1Cn1nnc2c1cccc2)S)N
Calculated Properties
JChem
Acid pKa
7.542664
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.048296057
LogD (pH = 7.4)
-0.2684327
Log P
-0.044465702
Molar Refractivity
79.7626
Polarizability
25.27043
Polar Surface Area
87.44
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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