Molecule

ID:58696

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
InChIKey
KWNGHNPPHNKAIG-UHFFFAOYSA-N
Canonic Smiles
N#CCSc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)SCC#N)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7660455
LogD (pH = 7.4)
1.7660455
Log P
1.7660455
Molar Refractivity
51.3531
Polarizability
18.797134
Polar Surface Area
69.61
Rotatable Bonds
3
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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