Molecule

ID:43854

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄S
Molecular Mass
178.21434
Exact Mass
178.03131721
Charge
0
InChI
InChI=1S/C7H6N4S/c8-7-10-6(11-12-7)5-1-3-9-4-2-5/h1-4H,(H2,8,10,11)
InChIKey
KRBQJJDPWOTAQA-UHFFFAOYSA-N
Canonic Smiles
Nc1snc(n1)c1ccncc1
Isomeric Smiles
n1c(nsc1N)c1ccncc1
Calculated Properties
JChem
Acid pKa
14.286069
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.207918
LogD (pH = 7.4)
1.2091687
Log P
1.2091846
Molar Refractivity
58.5076
Polarizability
17.767498
Polar Surface Area
64.69
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
No Data Available
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Molecule Details
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References
Bioactivity
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