Molecule

ID:12304

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,1H3
InChIKey
VWPJXEYDYJQMBC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)S(=O)(=O)C
Isomeric Smiles
c1(cc(ccc1)S(=O)(=O)C)C#N
Calculated Properties
JChem
Acid pKa
19.681131
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.66965055
LogD (pH = 7.4)
0.66965055
Log P
0.66965055
Molar Refractivity
45.7832
Polarizability
18.153467
Polar Surface Area
57.93
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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