Molecule

ID:54342

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-5H
InChIKey
ICENILRKNUKRPB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1noc(c1)c1cccs1
Isomeric Smiles
c1(c2cccs2)cc(no1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0692112
LogD (pH = 7.4)
2.0692112
Log P
2.0692112
Molar Refractivity
45.6024
Polarizability
17.85729
Polar Surface Area
43.1
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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