Molecule
ID:41024
General Information
Molecular Formula
C₅H₆N₂O₂S
Molecular Mass
158.17834
Exact Mass
158.01499844
Charge
0
InChI
InChI=1S/C5H6N2O2S/c1-9-3-2-6-5(10)7-4(3)8/h2H,1H3,(H2,6,7,8,10)
InChIKey
CDFYFTSELDPCJA-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1O)S
Isomeric Smiles
n1c(c(cnc1S)OC)O
Calculated Properties
JChem
Acid pKa
8.699326
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9546847
LogD (pH = 7.4)
0.9344951
Log P
0.9549496
Molar Refractivity
39.4357
Polarizability
14.80961
Polar Surface Area
55.24
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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