Molecule

ID:117835

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄OS
Molecular Mass
196.22962
Exact Mass
196.0418819
Charge
0
InChI
InChI=1S/C7H8N4OS/c1-3-5(13-4(2)9-3)6-10-11-7(8)12-6/h1-2H3,(H2,8,11)
InChIKey
ABOJALZOKCQIGS-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1sc(nc1C)C
Isomeric Smiles
c1(c2oc(nn2)N)c(nc(s1)C)C
Calculated Properties
JChem
Acid pKa
12.2959795
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.25535876
LogD (pH = 7.4)
-0.2552925
Log P
-0.2552864
Molar Refractivity
60.2836
Polarizability
18.266378
Polar Surface Area
77.83
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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