Molecule

ID:36688

General Information
Structure
Molecular Formula
C₈H₉N₅S
Molecular Mass
207.25556
Exact Mass
207.05786631
Charge
0
InChI
InChI=1S/C8H9N5S/c9-7-11-6(12-8(14)13-7)5-3-1-2-4-10-5/h1-4,6H,(H4,9,11,12,13,14)
InChIKey
NPEOIRKPPIFABT-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccccn1)N
Isomeric Smiles
N1=C(N=C(NC1c1ncccc1)S)N
Calculated Properties
JChem
Acid pKa
2.3072534
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3262153
LogD (pH = 7.4)
1.3264896
Log P
1.3264908
Molar Refractivity
54.8771
Polarizability
21.04753
Polar Surface Area
75.66
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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