Molecule

ID:16879

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄OS
Molecular Mass
182.20304
Exact Mass
182.02623183
Charge
0
InChI
InChI=1S/C6H6N4OS/c1-3-5(10-11-9-3)4-2-12-6(7)8-4/h2H,1H3,(H2,7,8)
InChIKey
FQAQNGCVEKBFAL-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1nonc1C
Isomeric Smiles
c1(c2nc(sc2)N)c(non1)C
Calculated Properties
JChem
Acid pKa
16.388075
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6232662
LogD (pH = 7.4)
0.6264632
Log P
0.6265041
Molar Refractivity
44.7944
Polarizability
17.155113
Polar Surface Area
77.83
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
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Molecule Details
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References
Bioactivity
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