Molecule

ID:82374

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₂S₂
Molecular Mass
187.2394
Exact Mass
186.97617041
Charge
0
InChI
InChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2
InChIKey
JWLFPYPXODBUFB-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1cccs1
Isomeric Smiles
S(=O)(=O)(c1cccs1)CC#N
Calculated Properties
JChem
Acid pKa
16.388737
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.75249213
LogD (pH = 7.4)
0.75249213
Log P
0.75249213
Molar Refractivity
41.1422
Polarizability
16.793358
Polar Surface Area
57.93
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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