Molecule

ID:33877

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₅S
Molecular Mass
217.25038
Exact Mass
217.04221625
Charge
0
InChI
InChI=1S/C9H7N5S/c10-8-13-14-7(11-12-9(14)15-8)6-4-2-1-3-5-6/h1-5H,(H2,10,13)
InChIKey
VUPVYTZAATYUOE-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(s1)nnc2c1ccccc1
Isomeric Smiles
n12c(sc(n2)N)nnc1c1ccccc1
Calculated Properties
JChem
Acid pKa
14.568244
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6903992
LogD (pH = 7.4)
1.6904
Log P
1.6904
Molar Refractivity
91.1006
Polarizability
21.649694
Polar Surface Area
69.1
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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