Molecule

ID:36662

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄OS
Molecular Mass
196.22962
Exact Mass
196.0418819
Charge
0
InChI
InChI=1S/C7H8N4OS/c8-6-9-5(10-7(13)11-6)4-2-1-3-12-4/h1-3,5H,(H4,8,9,10,11,13)
InChIKey
RDNQVJORYAHZNC-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccco1)N
Isomeric Smiles
N1=C(N=C(NC1c1occc1)S)N
Calculated Properties
JChem
Acid pKa
2.1333146
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.4472699
LogD (pH = 7.4)
1.4474535
Log P
1.4474534
Molar Refractivity
49.7786
Polarizability
18.853266
Polar Surface Area
75.91
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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