Molecule

ID:78142

General Information
Structure
Molecular Formula
C₅H₆N₂OS
Molecular Mass
142.17894
Exact Mass
142.02008382
Charge
0
InChI
InChI=1S/C5H6N2OS/c1-3(8)4-2-7-5(6)9-4/h2H,1H3,(H2,6,7)
InChIKey
XJKIEXPVXXFORX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc(s1)N
Isomeric Smiles
s1c(cnc1N)C(=O)C
Calculated Properties
JChem
Acid pKa
14.837202
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.17332871
LogD (pH = 7.4)
0.1773974
Log P
0.17744958
Molar Refractivity
35.627
Polarizability
13.070862
Polar Surface Area
55.98
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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