Molecule

ID:33875

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₄OS
Molecular Mass
168.17646
Exact Mass
168.01058177
Charge
0
InChI
InChI=1S/C5H4N4OS/c11-5-9-8-4(10-5)3-1-2-6-7-3/h1-2H,(H,6,7)(H,9,11)
InChIKey
BNIQNWQGRQCWSX-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccn[nH]1
Isomeric Smiles
c1(oc(nn1)S)c1[nH]ncc1
Calculated Properties
JChem
Acid pKa
6.7357283
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.04250706
LogD (pH = 7.4)
-0.7049835
Log P
-0.01890191
Molar Refractivity
53.1332
Polarizability
15.67776
Polar Surface Area
67.6
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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