Molecule

ID:136781

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₄OS
Molecular Mass
168.17646
Exact Mass
168.01058177
Charge
0
InChI
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
InChIKey
RJOXFJDOUQJOMQ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=S)c2c([nH]1)nc[nH]2
Isomeric Smiles
c1[nH]c2c(n1)[nH]c(=O)[nH]c2=S
Calculated Properties
JChem
Acid pKa
10.436321
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.6434598
LogD (pH = 7.4)
0.6431159
Log P
0.64348847
Molar Refractivity
43.6031
Polarizability
15.732978
Polar Surface Area
69.81
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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