Molecule

ID:57734

General Information
Structure
Molecular Formula
C₇H₆N₄S
Molecular Mass
178.21434
Exact Mass
178.03131721
Charge
0
InChI
InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-2-1-3-8-4-5/h1-4H,(H2,9,10,11,12)
InChIKey
GAYWCADKXYCKCG-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc([nH]1)c1cccnc1
Isomeric Smiles
[nH]1c(nnc1S)c1cnccc1
Calculated Properties
JChem
Acid pKa
7.5226192
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.46166405
LogD (pH = 7.4)
0.19231316
Log P
0.47887915
Molar Refractivity
59.6568
Polarizability
18.70382
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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