Molecule

ID:129660

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₃S
Molecular Mass
159.1631
Exact Mass
158.99901403
Charge
0
InChI
InChI=1S/C5H5NO3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
InChIKey
JFLRBGOBOJWPHI-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)[n+]1ccccc1
Isomeric Smiles
[O-]S(=O)(=O)[n+]1ccccc1
Calculated Properties
JChem
Acid pKa
-4.484881
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.4036611
LogD (pH = 7.4)
-0.4036611
Log P
-2.4272623
Molar Refractivity
34.1487
Polarizability
14.279274
Polar Surface Area
61.08
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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