Molecule

ID:69765

General Information
Structure
Molecular Formula
C₉H₇NO₃S
Molecular Mass
209.22178
Exact Mass
209.01466409
Charge
0
InChI
InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)
InChIKey
SXVRECLPTCOMIA-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1cccc2c1nccc2
Isomeric Smiles
n1cccc2cccc(c12)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.4965305
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0651383
LogD (pH = 7.4)
-1.0645986
Log P
-1.2034733
Molar Refractivity
50.6018
Polarizability
21.52268
Polar Surface Area
67.26
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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