Molecule

ID:70852

General Information
Structure
MolImage
Molecular Formula
C₃H₃NOS
Molecular Mass
101.12702
Exact Mass
100.99353472
Charge
0
InChI
InChI=1S/C3H3NOS/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
InChIKey
CZWWCTHQXBMHDA-UHFFFAOYSA-N
Canonic Smiles
Oc1nccs1
Isomeric Smiles
s1c(ncc1)O
Calculated Properties
JChem
Acid pKa
8.7470455
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.012428
LogD (pH = 7.4)
0.9942263
Log P
1.0127233
Molar Refractivity
22.7206
Polarizability
8.811531
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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