Molecule

ID:68411

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₃S
Molecular Mass
159.1631
Exact Mass
158.99901403
Charge
0
InChI
InChI=1S/C5H5NO3S/c1-2-3(4(7)8)10-5(9)6-2/h1H3,(H,6,9)(H,7,8)
InChIKey
NVHAAIMFHOSMHD-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(c(s1)C(=O)O)C
Isomeric Smiles
s1c(nc(c1C(=O)O)C)O
Calculated Properties
JChem
Acid pKa
3.0766525
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4581379
LogD (pH = 7.4)
-2.534041
Log P
0.93411577
Molar Refractivity
34.3524
Polarizability
13.074025
Polar Surface Area
70.42
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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