Molecule

ID:16662

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄OS
Molecular Mass
182.20304
Exact Mass
182.02623183
Charge
0
InChI
InChI=1S/C6H6N4OS/c1-3-5(11)8-6-10(9-3)4(7)2-12-6/h2H,7H2,1H3
InChIKey
BCSQOCJZQYFKBZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(N)csc2nc1=O
Isomeric Smiles
n12c(nc(=O)c(n1)C)scc2N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.07546996
LogD (pH = 7.4)
-0.07546996
Log P
-0.07546996
Molar Refractivity
55.0936
Polarizability
17.05478
Polar Surface Area
71.05
Rotatable Bonds
0
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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