Molecule

ID:88678

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂S
Molecular Mass
158.17834
Exact Mass
158.01499844
Charge
0
InChI
InChI=1S/C5H6N2O2S/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
InChIKey
ANMAXDCIDVNRHA-UHFFFAOYSA-N
Canonic Smiles
OCc1c[nH]c(=S)[nH]c1=O
Isomeric Smiles
[nH]1cc(c(=O)[nH]c1=S)CO
Calculated Properties
JChem
Acid pKa
7.990907
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-0.85202634
LogD (pH = 7.4)
-0.9485376
Log P
-0.8506421
Molar Refractivity
40.092
Polarizability
15.409355
Polar Surface Area
61.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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