Molecule

ID:51522

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₂S
Molecular Mass
182.19974
Exact Mass
182.01499844
Charge
0
InChI
InChI=1S/C7H6N2O2S/c1-12(10,11)7-3-2-6(4-8)5-9-7/h2-3,5H,1H3
InChIKey
MCWUYKLVNZNIIM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ncc(C#N)cc1)C
Calculated Properties
JChem
Acid pKa
19.393822
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.04643565
LogD (pH = 7.4)
0.04643565
Log P
0.04643565
Molar Refractivity
43.9398
Polarizability
17.308575
Polar Surface Area
70.82
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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