Molecule
ID:58809
General Information
Molecular Formula
C₅H₅NO₂S
Molecular Mass
143.1637
Exact Mass
143.00409941
Charge
0
InChI
InChI=1S/C5H5NO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H,7,8)
InChIKey
CQSJDKGNONPQOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1N
Isomeric Smiles
s1c(c(cc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1451054
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.0059849224
LogD (pH = 7.4)
-1.7052613
Log P
1.3647841
Molar Refractivity
34.9045
Polarizability
12.572409
Polar Surface Area
63.32
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
No Data Available
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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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