Molecule

ID:89097

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3
InChIKey
JONIMGVUGJVFQD-UHFFFAOYSA-N
Canonic Smiles
N#CS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7640599
LogD (pH = 7.4)
1.7640599
Log P
1.7640599
Molar Refractivity
45.8127
Polarizability
17.934092
Polar Surface Area
57.93
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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