Molecule

ID:66527

General Information
Structure
MolImage
Molecular Formula
C₄H₃NO₂S
Molecular Mass
129.13712
Exact Mass
128.98844934
Charge
0
InChI
InChI=1S/C4H3NO2S/c6-4(7)3-5-1-2-8-3/h1-2H,(H,6,7)
InChIKey
IJVLVRYLIMQVDD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccs1
Isomeric Smiles
s1c(ncc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9605227
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8337986
LogD (pH = 7.4)
-2.8122349
Log P
0.6671664
Molar Refractivity
27.9998
Polarizability
10.637618
Polar Surface Area
50.19
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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