Molecule

ID:123716

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKey
OVZPZPVSUAKTCM-UHFFFAOYSA-N
Canonic Smiles
N#CCCS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)CCC#N
Calculated Properties
JChem
Acid pKa
18.001068
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.73868847
LogD (pH = 7.4)
0.73868847
Log P
0.73868847
Molar Refractivity
49.7419
Polarizability
19.846035
Polar Surface Area
57.93
Rotatable Bonds
3
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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