Molecule

ID:80739

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
InChIKey
HUAGDHXVPCSWLD-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1)c1cccs1
Isomeric Smiles
n1c(cc(o1)c1cccs1)CO
Calculated Properties
JChem
Acid pKa
13.687149
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.99628776
LogD (pH = 7.4)
0.99628764
Log P
0.9962879
Molar Refractivity
45.6973
Polarizability
18.403652
Polar Surface Area
46.26
Rotatable Bonds
2
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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