Molecule

ID:40924

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)/b6-4+
InChIKey
QYGBYAQGBVHMDD-GQCTYLIASA-N
Canonic Smiles
N#C/C(=C\c1cccs1)/C(=O)O
Isomeric Smiles
c1(/C=C(/C(=O)O)\C#N)cccs1
Calculated Properties
JChem
Acid pKa
2.1427581
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2732072
LogD (pH = 7.4)
-1.6605904
Log P
1.8608263
Molar Refractivity
45.0034
Polarizability
16.608297
Polar Surface Area
61.09
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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