Molecule

ID:86085

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₂S₂
Molecular Mass
187.2394
Exact Mass
186.97617041
Charge
0
InChI
InChI=1S/C6H5NO2S2/c7-2-4-11(8,9)6-1-3-10-5-6/h1,3,5H,4H2
InChIKey
XRKNJBXMPXMAEP-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1cscc1
Isomeric Smiles
S(=O)(=O)(c1cscc1)CC#N
Calculated Properties
JChem
Acid pKa
16.556446
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5864961
LogD (pH = 7.4)
0.5864961
Log P
0.5864961
Molar Refractivity
41.9823
Polarizability
16.788206
Polar Surface Area
57.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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