Molecule

ID:102785

General Information
Structure
Molecular Formula
C₅H₄N₄OS
Molecular Mass
168.17646
Exact Mass
168.01058177
Charge
0
InChI
InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey
XNHFAGRBSMMFKL-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]c(=O)c2c([nH]1)nc[nH]2
Isomeric Smiles
O=c1[nH]c(=S)[nH]c2c1[nH]cn2
Calculated Properties
JChem
Acid pKa
7.0063605
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.6701843
LogD (pH = 7.4)
0.1939472
Log P
0.6828058
Molar Refractivity
44.9128
Polarizability
15.729942
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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