Molecule

ID:115800

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄OS
Molecular Mass
182.20304
Exact Mass
182.02623183
Charge
0
InChI
InChI=1S/C6H6N4OS/c1-3-8-4(2-12-3)5-9-10-6(7)11-5/h2H,1H3,(H2,7,10)
InChIKey
IVOVEJPYNOPFIU-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1csc(n1)C
Isomeric Smiles
c1(c2nc(sc2)C)oc(nn1)N
Calculated Properties
JChem
Acid pKa
12.148716
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.0024603426
LogD (pH = 7.4)
0.0024800505
Log P
0.0024876774
Molar Refractivity
55.536
Polarizability
16.524288
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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